/usr/share/pyshared/ase/data/s22.py is in python-ase 3.6.0.2515-1.1.
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The following contains the S22 and s26 databases of weakly interacting dimers and complexes
S22 geometry data are from
P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993.
See http://www.begdb.com/index.php?action=106a6c241b8797f52e1e77317b96a201 for the original files.
All geometries are optimized at either the CCSD(T) or MP2 level except for the methyl amide dimers
where only the hydrogen position is optimized at the DFT level (the precise optimization is written as a comment).
The S22 interaction energies are all calculated using both CCSD(T)/CBS counter poised corrected (CP) and MP2 /CBS CP.
The original S22 interaction energies are listed in the above references.
The S22 energies used here are from
Takatani, T. et al., J. Chem. Phys., 132, 144104 (2010)
where a large and more complete basis set has been used for all database members.
The original S22 set has been expanded with an extra 4 single hydrogen bonded complexes.
The expanded set is called S26. Data for the 4 extra dimers are from
Riley, K.E., Hobza, P., J. Chem. Phys. A, 111(33), 8257-8263 (2007).
Geometry optimizations: MP2/cc-pVTZ CP or DFT TPSS/TZVP noCP
Interaction energies: CCSD(T)/CBS CP or MP2/cc-pVDZ CP
The original s22 has also been expanded with 4 non-equilibrium structures for each system.
This defines the s22x5 database containing one shortened and three elongated structures:
0.9, 1.0, 1.2, 1.5 and 2.0 times the original intermolecular distance.
CCSD(T)/CBS interaction energies are consistent with the original s22 work.
Reference: L. Grafova, M. Pitonak, P. Hobza, J. Chem. Theo. Comput., 2010, ASAP article.
"""
from ase.atoms import Atoms
s22 = ['Ammonia_dimer','Water_dimer','Formic_acid_dimer','Formamide_dimer',
'Uracil_dimer_h-bonded','2-pyridoxine_2-aminopyridine_complex',
'Adenine-thymine_Watson-Crick_complex','Methane_dimer','Ethene_dimer',
'Benzene-methane_complex','Benzene_dimer_parallel_displaced','Pyrazine_dimer',
'Uracil_dimer_stack','Indole-benzene_complex_stack',
'Adenine-thymine_complex_stack','Ethene-ethyne_complex','Benzene-water_complex',
'Benzene-ammonia_complex','Benzene-HCN_complex','Benzene_dimer_T-shaped',
'Indole-benzene_T-shape_complex','Phenol_dimer']
s26 = s22 + ['Methanol_dimer','Methanol-formaldehyde_complex',
'Methyl_amide_dimer_alpha','Methyl_amide_dimer_beta']
s22x5 = ['Ammonia_dimer_0.9','Ammonia_dimer_1.0','Ammonia_dimer_1.2','Ammonia_dimer_1.5','Ammonia_dimer_2.0',
'Water_dimer_0.9','Water_dimer_1.0','Water_dimer_1.2','Water_dimer_1.5','Water_dimer_2.0',
'Formic_acid_dimer_0.9','Formic_acid_dimer_1.0','Formic_acid_dimer_1.2','Formic_acid_dimer_1.5','Formic_acid_dimer_2.0',
'Formamide_dimer_0.9','Formamide_dimer_1.0','Formamide_dimer_1.2','Formamide_dimer_1.5','Formamide_dimer_2.0',
'Uracil_dimer_h-bonded_0.9','Uracil_dimer_h-bonded_1.0','Uracil_dimer_h-bonded_1.2','Uracil_dimer_h-bonded_1.5','Uracil_dimer_h-bonded_2.0',
'2-pyridoxine_2-aminopyridine_complex_0.9','2-pyridoxine_2-aminopyridine_complex_1.0',
'2-pyridoxine_2-aminopyridine_complex_1.2','2-pyridoxine_2-aminopyridine_complex_1.5','2-pyridoxine_2-aminopyridine_complex_2.0',
'Adenine-thymine_Watson-Crick_complex_0.9','Adenine-thymine_Watson-Crick_complex_1.0',
'Adenine-thymine_Watson-Crick_complex_1.2','Adenine-thymine_Watson-Crick_complex_1.5','Adenine-thymine_Watson-Crick_complex_2.0',
'Methane_dimer_0.9','Methane_dimer_1.0','Methane_dimer_1.2','Methane_dimer_1.5','Methane_dimer_2.0',
'Ethene_dimer_0.9','Ethene_dimer_1.0','Ethene_dimer_1.2','Ethene_dimer_1.5','Ethene_dimer_2.0',
'Benzene-methane_complex_0.9','Benzene-methane_complex_1.0','Benzene-methane_complex_1.2','Benzene-methane_complex_1.5','Benzene-methane_complex_2.0',
'Benzene_dimer_parallel_displaced_0.9','Benzene_dimer_parallel_displaced_1.0',
'Benzene_dimer_parallel_displaced_1.2','Benzene_dimer_parallel_displaced_1.5','Benzene_dimer_parallel_displaced_2.0',
'Pyrazine_dimer_0.9','Pyrazine_dimer_1.0','Pyrazine_dimer_1.2','Pyrazine_dimer_1.5','Pyrazine_dimer_2.0',
'Uracil_dimer_stack_0.9','Uracil_dimer_stack_1.0','Uracil_dimer_stack_1.2','Uracil_dimer_stack_1.5','Uracil_dimer_stack_2.0',
'Indole-benzene_complex_stack_0.9','Indole-benzene_complex_stack_1.0',
'Indole-benzene_complex_stack_1.2','Indole-benzene_complex_stack_1.5','Indole-benzene_complex_stack_2.0',
'Adenine-thymine_complex_stack_0.9','Adenine-thymine_complex_stack_1.0',
'Adenine-thymine_complex_stack_1.2','Adenine-thymine_complex_stack_1.5','Adenine-thymine_complex_stack_2.0',
'Ethene-ethyne_complex_0.9','Ethene-ethyne_complex_1.0','Ethene-ethyne_complex_1.2','Ethene-ethyne_complex_1.5','Ethene-ethyne_complex_2.0',
'Benzene-water_complex_0.9','Benzene-water_complex_1.0','Benzene-water_complex_1.2','Benzene-water_complex_1.5','Benzene-water_complex_2.0',
'Benzene-ammonia_complex_0.9','Benzene-ammonia_complex_1.0','Benzene-ammonia_complex_1.2','Benzene-ammonia_complex_1.5','Benzene-ammonia_complex_2.0',
'Benzene-HCN_complex_0.9','Benzene-HCN_complex_1.0','Benzene-HCN_complex_1.2','Benzene-HCN_complex_1.5','Benzene-HCN_complex_2.0',
'Benzene_dimer_T-shaped_0.9','Benzene_dimer_T-shaped_1.0','Benzene_dimer_T-shaped_1.2','Benzene_dimer_T-shaped_1.5','Benzene_dimer_T-shaped_2.0',
'Indole-benzene_T-shape_complex_0.9','Indole-benzene_T-shape_complex_1.0',
'Indole-benzene_T-shape_complex_1.2','Indole-benzene_T-shape_complex_1.5','Indole-benzene_T-shape_complex_2.0',
'Phenol_dimer_0.9','Phenol_dimer_1.0','Phenol_dimer_1.2','Phenol_dimer_1.5','Phenol_dimer_2.0']
data = {
# --- s22 and s22x5 ---#
'2-pyridoxine_2-aminopyridine_complex': {
'description': "Complex, S22, S26, 2 h-bond, double h-bond, nucleic base model",
'name': "2-pyridoxine_2-aminopyridine_complex",
's26_number': "06",
'interaction energy CC': -0.7372,
'interaction energies s22x5': [-0.6561,-0.7242,-0.6041,-0.3547,-0.1414],
'offset': 0.0130,
'symbols': 'ONCCCCCHHHHHNCCCCCHHHHNHH',
'magmoms': None,
'dimer atoms': [12,13],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ -1.3976213, -1.8858368, -0.3673061],
[ -1.4642550, 0.3641828, 0.0192301],
[ -4.1857398, 0.3696669, 0.0360960],
[ -3.4832598, 1.5783111, 0.2500752],
[ -2.1179502, 1.5307048, 0.2338383],
[ -2.0773833, -0.8637492, -0.1899414],
[ -3.5156032, -0.8051950, -0.1757585],
[ -5.2678045, 0.3707428, 0.0411419],
[ -3.9920334, 2.5127560, 0.4214414],
[ -1.4929196, 2.3984096, 0.3885018],
[ -4.0401226, -1.7348452, -0.3379269],
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'Adenine-thymine_complex_stack': {
'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base",
'name': "Adenine-thymine_complex_stack",
's26_number': "15",
'interaction energy CC': -0.5056,
'interaction energies s22x5':[-0.3465,-0.5299,-0.3569,-0.1409,-0.0399],
'offset': -0.0243,
'symbols': 'NCHNCCNHHNCHNCHNCHCCHHHCONHCOH',
'magmoms': None,
'dimer atoms': [15,15],
# Optimisation level: MP2/cc-pVTZ
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[ 6.319312707 , 0.814169728 , -1.152798148 ],
[ 6.236644244 , 1.513854058 , -2.149163262 ],
[ 6.538354117 , 2.322516737 , 0.179118562 ]]},
'Adenine-thymine_Watson-Crick_complex': {
'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base",
'name': "Adenine-thymine_Watson-Crick_complex",
's26_number': "07",
'interaction energy CC':-0.7259,
'interaction energies s22x5':[-0.6513,-0.7099,-0.5767,-0.3222,-0.1123],
'offset': 0.0160,
'symbols': 'NCCCNCNCNNHHHHHNCCCNCCOOHHHHHH',
'magmoms': None,
'dimer atoms': [15,15],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ 0.9350155, -0.0279801, -0.3788916],
[ 1.6739638, -0.0357766, 0.7424316],
[ 3.0747955, -0.0094480, 0.5994562],
[ 3.5646109, 0.0195446, -0.7059872],
[ 2.8531510, 0.0258031, -1.8409596],
[ 1.5490760, 0.0012569, -1.5808009],
[ 4.0885824, -0.0054429, 1.5289786],
[ 5.1829921, 0.0253971, 0.7872176],
[ 4.9294871, 0.0412404, -0.5567274],
[ 1.0716177, -0.0765366, 1.9391390],
[ 0.8794435, 0.0050260, -2.4315709],
[ 6.1882591, 0.0375542, 1.1738824],
[ 5.6035368, 0.0648755, -1.3036811],
[ 0.0586915, -0.0423765, 2.0039181],
[ 1.6443796, -0.0347395, 2.7619159],
[ -3.9211729, -0.0009646, -1.5163659],
[ -4.6136833, 0.0169051, -0.3336520],
[ -3.9917387, 0.0219348, 0.8663338],
[ -2.5361367, 0.0074651, 0.8766724],
[ -1.9256484, -0.0110593, -0.3638948],
[ -2.5395897, -0.0149474, -1.5962357],
[ -4.7106131, 0.0413373, 2.1738637],
[ -1.8674730, 0.0112093, 1.9120833],
[ -1.9416783, -0.0291878, -2.6573783],
[ -4.4017172, -0.0036078, -2.4004924],
[ -0.8838255, -0.0216168, -0.3784269],
[ -5.6909220, 0.0269347, -0.4227183],
[ -4.4439282, -0.8302573, 2.7695655],
[ -4.4267056, 0.9186178, 2.7530256],
[ -5.7883971, 0.0505530, 2.0247280]],
'positions 0.9':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.738685058 , -0.157889771 , 1.110355410 ],
[ -2.139452884 , -0.168053559 , 0.964712563 ],
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[ 5.183915029 , -1.373098243 , 2.962397530 ],
[ 6.542374655 , -0.403617008 , 2.368385087 ]],
'positions 1.0':[[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
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'positions 1.2':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
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[ -0.708581316 , -0.452407073 , 3.108240602 ],
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[ 6.010258829 , -0.419950938 , 2.517000917 ],
[ 3.166963995 , -0.362031655 , 2.261654302 ],
[ 3.239859007 , 0.342506569 , -2.253367774 ],
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[ 5.729570686 , -1.373098243 , 2.962397530 ],
[ 7.088030312 , -0.403617008 , 2.368385087 ]],
'positions 1.5':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.738685058 , -0.157889771 , 1.110355410 ],
[ -2.139452884 , -0.168053559 , 0.964712563 ],
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[ 3.785514664 , 0.342506569 , -2.253367774 ],
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[ 2.728278285 , 0.000000000 , 0.000000000 ],
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[ 6.286334271 , 0.354841198 , 3.233018736 ],
[ 6.275226343 , -1.373098243 , 2.962397530 ],
[ 7.633685969 , -0.403617008 , 2.368385087 ]],
'positions 2.0':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.738685058 , -0.157889771 , 1.110355410 ],
[ -2.139452884 , -0.168053559 , 0.964712563 ],
[ -2.629497187 , -0.008665792 , -0.331201352 ],
[ -1.918309833 , 0.152634753 , -1.454844039 ],
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[ -3.152980999 , -0.310697201 , 1.883518666 ],
[ -4.247466012 , -0.237200328 , 1.144874976 ],
[ -3.994250734 , -0.056604504 , -0.187030096 ],
[ -0.136179412 , -0.289433845 , 2.300428025 ],
[ 0.055161346 , 0.265959015 , -2.035655088 ],
[ -5.252585445 , -0.308958331 , 1.525406574 ],
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[ 0.876876426 , -0.329105732 , 2.359811410 ],
[ -0.708581316 , -0.452407073 , 3.108240602 ],
[ 6.674814021 , 0.155627547 , -1.128075158 ],
[ 7.367684644 , -0.031573530 , 0.039652507 ],
[ 6.746068851 , -0.213180550 , 1.225999310 ],
[ 5.290427827 , -0.205459536 , 1.237959001 ],
[ 4.679560621 , -0.008913767 , 0.013109028 ],
[ 5.293170188 , 0.176239188 , -1.205417098 ],
[ 7.465340581 , -0.419950938 , 2.517000917 ],
[ 4.622045747 , -0.362031655 , 2.261654302 ],
[ 4.694940759 , 0.342506569 , -2.253367774 ],
[ 7.155119787 , 0.288458351 , -2.002300903 ],
[ 3.637704380 , 0.000000000 , 0.000000000 ],
[ 8.444929336 , -0.024779868 , -0.049650000 ],
[ 7.195760366 , 0.354841198 , 3.233018736 ],
[ 7.184652438 , -1.373098243 , 2.962397530 ],
[ 8.543112064 , -0.403617008 , 2.368385087 ]]},
'Ammonia_dimer': {
'description': "Complex, S22, S26, 2 h-bonds",
'name': "Ammonia_dimer",
's26_number': "01",
'interaction energy CC':-0.1375,
'interaction energies s22x5':[-0.1045,-0.1362,-0.1023,-0.0481,-0.0156],
'offset': 0.0013,
'symbols': 'NHHHNHHH',
'magmoms': None,
'dimer atoms': [4,4],
# Optimisation level: CCSD(T)/cc-pVQZ
'positions':[[ -1.578718, -0.046611, 0.000000],
[ -2.158621, 0.136396, -0.809565],
[ -2.158621, 0.136396, 0.809565],
[ -0.849471, 0.658193, 0.000000],
[ 1.578718, 0.046611, 0.000000],
[ 2.158621, -0.136396, -0.809565],
[ 0.849471, -0.658193, 0.000000],
[ 2.158621, -0.136396, 0.809565]],
'positions 0.9':[[ -0.535020551 , -0.861570006 , 0.000000000 ],
[ -1.142058700 , -0.825740733 , -0.809565000 ],
[ -1.142058700 , -0.825740733 , 0.809565000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 2.253621272 , 0.000000000 , 0.000000000 ],
[ 2.860659421 , -0.035829274 , -0.809565000 ],
[ 1.718600721 , -0.861570006 , 0.000000000 ],
[ 2.860659421 , -0.035829274 , 0.809565000 ]],
'positions 1.0':[[ -0.535020551000000 , -0.861570006000000 , 0.000000000000000 ],
[ -1.142058700000000 , -0.825740733000000 , -0.809565000000000 ],
[ -1.142058700000000 , -0.825740733000000 , 0.809565000000000 ],
[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
[ 2.504023635454546 , 0.000000000000000 , 0.000000000000000 ],
[ 3.111061784454545 , -0.035829274000000 , -0.809565000000000 ],
[ 1.969003084454545 , -0.861570006000000 , 0.000000000000000 ],
[ 3.111061784454545 , -0.035829274000000 , 0.809565000000000 ]],
'positions 1.2':[[ -0.535020551 , -0.861570006 , 0.000000000 ],
[ -1.142058700 , -0.825740733 , -0.809565000 ],
[ -1.142058700 , -0.825740733 , 0.809565000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
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[ 2.469807811 , -0.861570006 , 0.000000000 ],
[ 3.611866511 , -0.035829274 , 0.809565000 ]],
'positions 1.5':[[ -0.535020551 , -0.861570006 , 0.000000000 ],
[ -1.142058700 , -0.825740733 , -0.809565000 ],
[ -1.142058700 , -0.825740733 , 0.809565000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 3.756035452 , 0.000000000 , 0.000000000 ],
[ 4.363073601 , -0.035829274 , -0.809565000 ],
[ 3.221014901 , -0.861570006 , 0.000000000 ],
[ 4.363073601 , -0.035829274 , 0.809565000 ]],
'positions 2.0':[[ -0.535020551 , -0.861570006 , 0.000000000 ],
[ -1.142058700 , -0.825740733 , -0.809565000 ],
[ -1.142058700 , -0.825740733 , 0.809565000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 5.008047270 , 0.000000000 , 0.000000000 ],
[ 5.615085419 , -0.035829274 , -0.809565000 ],
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'Benzene-methane_complex': {
'description': "Complex, S22, S26, stack, dispersion bonded",
'name': "Benzene-methane_complex",
's26_number': "10",
'interaction energy CC':-0.0629,
'interaction energies s22x5':[-0.0473,-0.0650,-0.0490,-0.0208,-0.0052],
'offset': -0.0021,
'symbols': 'CCCCCCHHHHHHCHHHH',
'magmoms': None,
'dimer atoms': [12,5],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ 1.3932178, 0.0362913, -0.6332803],
[ 0.7280364, -1.1884015, -0.6333017],
[ -0.6651797, -1.2247077, -0.6332803],
[ -1.3932041, -0.0362972, -0.6333017],
[ -0.7280381, 1.1884163, -0.6332803],
[ 0.6651677, 1.2246987, -0.6333017],
[ 2.4742737, 0.0644484, -0.6317240],
[ 1.2929588, -2.1105409, -0.6317401],
[ -1.1813229, -2.1750081, -0.6317240],
[ -2.4742614, -0.0644647, -0.6317401],
[ -1.2929508, 2.1105596, -0.6317240],
[ 1.1813026, 2.1750056, -0.6317401],
[ 0.0000000, 0.0000000, 3.0826195],
[ 0.5868776, 0.8381742, 3.4463772],
[ -1.0193189, 0.0891638, 3.4463772],
[ 0.0000000, 0.0000000, 1.9966697],
[ 0.4324413, -0.9273380, 3.446377]],
'positions 0.9':[[ 0.000011002 , 0.036291078 , -1.393218002 ],
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'positions 1.0':[[ 0.000011002000000 , 0.036291078000000 , -1.393218002000000 ],
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'positions 1.2':[[ 0.000011002 , 0.036291078 , -1.393218002 ],
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[ 3.155953200 , 0.000000000 , 0.000000000 ],
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'positions 1.5':[[ 0.000011002 , 0.036291078 , -1.393218002 ],
[ -0.000011075 , -1.188401879 , -0.728035925 ],
[ 0.000010922 , -1.224707791 , 0.665180078 ],
[ -0.000011002 , -0.036296745 , 1.393204002 ],
[ 0.000011075 , 1.188416213 , 0.728037925 ],
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[ 0.001567004 , 0.064448010 , -2.474274004 ],
[ 0.001550866 , -2.110540915 , -1.292958866 ],
[ 0.001566862 , -2.175007759 , 1.181323138 ],
[ 0.001550996 , -0.064464677 , 2.474261004 ],
[ 0.001567134 , 2.110560249 , 1.292950866 ],
[ 0.001551138 , 2.175006092 , -1.181303138 ],
[ 5.030890500 , -0.000000069 , 0.000000000 ],
[ 5.394648553 , 0.838173871 , -0.586878053 ],
[ 5.394648506 , 0.089163973 , 1.019318994 ],
[ 3.944941500 , 0.000000000 , 0.000000000 ],
[ 5.394648441 , -0.927338119 , -0.432440941 ]],
'positions 2.0':[[ 0.000011002 , 0.036291078 , -1.393218002 ],
[ -0.000011075 , -1.188401879 , -0.728035925 ],
[ 0.000010922 , -1.224707791 , 0.665180078 ],
[ -0.000011002 , -0.036296745 , 1.393204002 ],
[ 0.000011075 , 1.188416213 , 0.728037925 ],
[ -0.000010922 , 1.224699125 , -0.665168078 ],
[ 0.001567004 , 0.064448010 , -2.474274004 ],
[ 0.001550866 , -2.110540915 , -1.292958866 ],
[ 0.001566862 , -2.175007759 , 1.181323138 ],
[ 0.001550996 , -0.064464677 , 2.474261004 ],
[ 0.001567134 , 2.110560249 , 1.292950866 ],
[ 0.001551138 , 2.175006092 , -1.181303138 ],
[ 6.345871000 , -0.000000069 , 0.000000000 ],
[ 6.709629053 , 0.838173871 , -0.586878053 ],
[ 6.709629006 , 0.089163973 , 1.019318994 ],
[ 5.259922000 , 0.000000000 , 0.000000000 ],
[ 6.709628941 , -0.927338119 , -0.432440941 ]]},
'Benzene-ammonia_complex': {
'description': "Complex, S22, S26",
'name': "Benzene-ammonia_complex",
's26_number': "18",
'interaction energy CC':-0.1006,
'interaction energies s22x5':[-0.0885,-0.1019,-0.0759,-0.0369,-0.0121],
'offset': -0.0013,
'symbols': 'CCCCCCHHHHHHNHHH',
'magmoms': None,
'dimer atoms': [12,4],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ -0.7392810, 0.5158785, -1.2071079],
[ -1.4261442, 0.3965455, 0.0000000],
[ -0.7392810, 0.5158785, 1.2071079],
[ 0.6342269, 0.7546398, 1.2070735],
[ 1.3210434, 0.8737566, 0.0000000],
[ 0.6342269, 0.7546398, -1.2070735],
[ -1.2719495, 0.4206316, -2.1432894],
[ -2.4902205, 0.2052381, 0.0000000],
[ -1.2719495, 0.4206316, 2.1432894],
[ 1.1668005, 0.8474885, 2.1436950],
[ 2.3863585, 1.0596312, 0.0000000],
[ 1.1668005, 0.8474885, -2.1436950],
[ 0.1803930, -2.9491231, 0.0000000],
[ 0.7595495, -3.1459477, -0.8060729],
[ 0.7595495, -3.1459477, 0.8060729],
[ 0.0444167, -1.9449399, 0.0000000]],
'positions 0.9':[[ 0.000000000 , 0.000000000 , -1.207108000 ],
[ -0.094723910 , -0.690687169 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 1.207108000 ],
[ 0.189293052 , 1.381194838 , 1.207073000 ],
[ 0.284209467 , 2.071771374 , 0.000000000 ],
[ 0.189293052 , 1.381194838 , -1.207073000 ],
[ -0.070884435 , -0.536454706 , -2.143289000 ],
[ -0.235335157 , -1.762640796 , 0.000000000 ],
[ -0.070884435 , -0.536454706 , 2.143289000 ],
[ 0.262434233 , 1.916830087 , 2.143695000 ],
[ 0.430373810 , 3.143257869 , 0.000000000 ],
[ 0.262434233 , 1.916830087 , -2.143695000 ],
[ 3.322432676 , -0.175158455 , 0.000000000 ],
[ 3.685723470 , 0.316960994 , -0.806073000 ],
[ 3.685723470 , 0.316960994 , 0.806073000 ],
[ 2.324338249 , 0.000000000 , 0.000000000 ]],
'positions 1.0':[[ 0.000000000000000 , 0.000000000000000 , -1.207108000000000 ],
[ -0.094723910000000 , -0.690687169000000 , 0.000000000000000 ],
[ 0.000000000000000 , 0.000000000000000 , 1.207108000000000 ],
[ 0.189293052000000 , 1.381194838000000 , 1.207073000000000 ],
[ 0.284209467000000 , 2.071771374000000 , 0.000000000000000 ],
[ 0.189293052000000 , 1.381194838000000 , -1.207073000000000 ],
[ -0.070884435000000 , -0.536454706000000 , -2.143289000000000 ],
[ -0.235335157000000 , -1.762640796000000 , 0.000000000000000 ],
[ -0.070884435000000 , -0.536454706000000 , 2.143289000000000 ],
[ 0.262434233000000 , 1.916830087000000 , 2.143695000000000 ],
[ 0.430373810000000 , 3.143257869000000 , 0.000000000000000 ],
[ 0.262434233000000 , 1.916830087000000 , -2.143695000000000 ],
[ 3.580692481363636 , -0.175158455000000 , 0.000000000000000 ],
[ 3.943983275363637 , 0.316960994000000 , -0.806073000000000 ],
[ 3.943983275363637 , 0.316960994000000 , 0.806073000000000 ],
[ 2.582598054363637 , 0.000000000000000 , 0.000000000000000 ]],
'positions 1.2':[[ 0.000000000 , 0.000000000 , -1.207108000 ],
[ -0.094723910 , -0.690687169 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 1.207108000 ],
[ 0.189293052 , 1.381194838 , 1.207073000 ],
[ 0.284209467 , 2.071771374 , 0.000000000 ],
[ 0.189293052 , 1.381194838 , -1.207073000 ],
[ -0.070884435 , -0.536454706 , -2.143289000 ],
[ -0.235335157 , -1.762640796 , 0.000000000 ],
[ -0.070884435 , -0.536454706 , 2.143289000 ],
[ 0.262434233 , 1.916830087 , 2.143695000 ],
[ 0.430373810 , 3.143257869 , 0.000000000 ],
[ 0.262434233 , 1.916830087 , -2.143695000 ],
[ 4.097212092 , -0.175158455 , 0.000000000 ],
[ 4.460502886 , 0.316960994 , -0.806073000 ],
[ 4.460502886 , 0.316960994 , 0.806073000 ],
[ 3.099117665 , 0.000000000 , 0.000000000 ]],
'positions 1.5':[[ 0.000000000 , 0.000000000 , -1.207108000 ],
[ -0.094723910 , -0.690687169 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 1.207108000 ],
[ 0.189293052 , 1.381194838 , 1.207073000 ],
[ 0.284209467 , 2.071771374 , 0.000000000 ],
[ 0.189293052 , 1.381194838 , -1.207073000 ],
[ -0.070884435 , -0.536454706 , -2.143289000 ],
[ -0.235335157 , -1.762640796 , 0.000000000 ],
[ -0.070884435 , -0.536454706 , 2.143289000 ],
[ 0.262434233 , 1.916830087 , 2.143695000 ],
[ 0.430373810 , 3.143257869 , 0.000000000 ],
[ 0.262434233 , 1.916830087 , -2.143695000 ],
[ 4.871991508 , -0.175158455 , 0.000000000 ],
[ 5.235282302 , 0.316960994 , -0.806073000 ],
[ 5.235282302 , 0.316960994 , 0.806073000 ],
[ 3.873897081 , 0.000000000 , 0.000000000 ]],
'positions 2.0':[[ 0.000000000 , 0.000000000 , -1.207108000 ],
[ -0.094723910 , -0.690687169 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 1.207108000 ],
[ 0.189293052 , 1.381194838 , 1.207073000 ],
[ 0.284209467 , 2.071771374 , 0.000000000 ],
[ 0.189293052 , 1.381194838 , -1.207073000 ],
[ -0.070884435 , -0.536454706 , -2.143289000 ],
[ -0.235335157 , -1.762640796 , 0.000000000 ],
[ -0.070884435 , -0.536454706 , 2.143289000 ],
[ 0.262434233 , 1.916830087 , 2.143695000 ],
[ 0.430373810 , 3.143257869 , 0.000000000 ],
[ 0.262434233 , 1.916830087 , -2.143695000 ],
[ 6.163290535 , -0.175158455 , 0.000000000 ],
[ 6.526581329 , 0.316960994 , -0.806073000 ],
[ 6.526581329 , 0.316960994 , 0.806073000 ],
[ 5.165196108 , 0.000000000 , 0.000000000 ]]},
'Benzene_dimer_parallel_displaced': {
'description': "Complex, S22, S26, stack, dispersion bonded",
'name': "Benzene_dimer_parallel_displaced",
's26_number': "11",
'interaction energy CC':-0.1136,
'interaction energies s22x5':[-0.0065,-0.1219,-0.0833,-0.0230,-0.0030],
'offset': -0.0083,
'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH',
'magmoms': None,
'dimer atoms': [12,12],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ -1.0478252, -1.4216736, 0.0000000],
[ -1.4545034, -0.8554459, 1.2062048],
[ -1.4545034, -0.8554459, -1.2062048],
[ -2.2667970, 0.2771610, 1.2069539],
[ -2.6714781, 0.8450211, 0.0000000],
[ -2.2667970, 0.2771610, -1.2069539],
[ -1.1338534, -1.2920593, -2.1423150],
[ -2.5824943, 0.7163066, -2.1437977],
[ -3.3030422, 1.7232700, 0.0000000],
[ -2.5824943, 0.7163066, 2.1437977],
[ -1.1338534, -1.2920593, 2.1423150],
[ -0.4060253, -2.2919049, 0.0000000],
[ 1.0478252, 1.4216736, 0.0000000],
[ 1.4545034, 0.8554459, -1.2062048],
[ 1.4545034, 0.8554459, 1.2062048],
[ 2.2667970, -0.2771610, -1.2069539],
[ 2.6714781, -0.8450211, 0.0000000],
[ 2.2667970, -0.2771610, 1.2069539],
[ 0.4060253, 2.2919049, 0.0000000],
[ 1.1338534, 1.2920593, 2.1423150],
[ 2.5824943, -0.7163066, 2.1437977],
[ 3.3030422, -1.7232700, 0.0000000],
[ 2.5824943, -0.7163066, -2.1437977],
[ 1.1338534, 1.2920593, -2.1423150]],
'positions 0.9':[[ 0.629051507 , -1.244058476 , 0.000000000 ],
[ 0.314072291 , -0.622134657 , 1.206205000 ],
[ 0.314072291 , -0.622134657 , -1.206205000 ],
[ -0.314813547 , 0.621699240 , 1.206954000 ],
[ -0.627568995 , 1.244929310 , 0.000000000 ],
[ -0.314813547 , 0.621699240 , -1.206954000 ],
[ 0.563930576 , -1.102778154 , -2.142315000 ],
[ -0.559388819 , 1.104085746 , -2.143798000 ],
[ -1.116894124 , 2.209685917 , 0.000000000 ],
[ -0.559388819 , 1.104085746 , 2.143798000 ],
[ 0.563930576 , -1.102778154 , 2.142315000 ],
[ 1.129721711 , -2.202462660 , 0.000000000 ],
[ 2.759649224 , 1.244058476 , 0.000000000 ],
[ 3.074628440 , 0.622134657 , -1.206205000 ],
[ 3.074628440 , 0.622134657 , 1.206205000 ],
[ 3.703514278 , -0.621699240 , -1.206954000 ],
[ 4.016269727 , -1.244929310 , 0.000000000 ],
[ 3.703514278 , -0.621699240 , 1.206954000 ],
[ 2.258979020 , 2.202462660 , 0.000000000 ],
[ 2.824770156 , 1.102778154 , 2.142315000 ],
[ 3.948089550 , -1.104085746 , 2.143798000 ],
[ 4.505594855 , -2.209685917 , 0.000000000 ],
[ 3.948089550 , -1.104085746 , -2.143798000 ],
[ 2.824770156 , 1.102778154 , -2.142315000 ]],
'positions 1.0':[[ 0.629051507000000 , -1.244058476000000 , 0.000000000000000 ],
[ 0.314072291000000 , -0.622134657000000 , 1.206205000000000 ],
[ 0.314072291000000 , -0.622134657000000 , -1.206205000000000 ],
[ -0.314813547000000 , 0.621699240000000 , 1.206954000000000 ],
[ -0.627568995000000 , 1.244929310000000 , 0.000000000000000 ],
[ -0.314813547000000 , 0.621699240000000 , -1.206954000000000 ],
[ 0.563930576000000 , -1.102778154000000 , -2.142315000000000 ],
[ -0.559388819000000 , 1.104085746000000 , -2.143798000000000 ],
[ -1.116894124000000 , 2.209685917000000 , 0.000000000000000 ],
[ -0.559388819000000 , 1.104085746000000 , 2.143798000000000 ],
[ 0.563930576000000 , -1.102778154000000 , 2.142315000000000 ],
[ 1.129721711000000 , -2.202462660000000 , 0.000000000000000 ],
[ 3.136171527545454 , 1.244058476000000 , 0.000000000000000 ],
[ 3.451150743545455 , 0.622134657000000 , -1.206205000000000 ],
[ 3.451150743545455 , 0.622134657000000 , 1.206205000000000 ],
[ 4.080036581545454 , -0.621699240000000 , -1.206954000000000 ],
[ 4.392792030545455 , -1.244929310000000 , 0.000000000000000 ],
[ 4.080036581545454 , -0.621699240000000 , 1.206954000000000 ],
[ 2.635501323545455 , 2.202462660000000 , 0.000000000000000 ],
[ 3.201292459545455 , 1.102778154000000 , 2.142315000000000 ],
[ 4.324611853545455 , -1.104085746000000 , 2.143798000000000 ],
[ 4.882117158545454 , -2.209685917000000 , 0.000000000000000 ],
[ 4.324611853545455 , -1.104085746000000 , -2.143798000000000 ],
[ 3.201292459545455 , 1.102778154000000 , -2.142315000000000 ]],
'positions 1.2':[[ 0.629051507 , -1.244058476 , 0.000000000 ],
[ 0.314072291 , -0.622134657 , 1.206205000 ],
[ 0.314072291 , -0.622134657 , -1.206205000 ],
[ -0.314813547 , 0.621699240 , 1.206954000 ],
[ -0.627568995 , 1.244929310 , 0.000000000 ],
[ -0.314813547 , 0.621699240 , -1.206954000 ],
[ 0.563930576 , -1.102778154 , -2.142315000 ],
[ -0.559388819 , 1.104085746 , -2.143798000 ],
[ -1.116894124 , 2.209685917 , 0.000000000 ],
[ -0.559388819 , 1.104085746 , 2.143798000 ],
[ 0.563930576 , -1.102778154 , 2.142315000 ],
[ 1.129721711 , -2.202462660 , 0.000000000 ],
[ 3.889216135 , 1.244058476 , 0.000000000 ],
[ 4.204195351 , 0.622134657 , -1.206205000 ],
[ 4.204195351 , 0.622134657 , 1.206205000 ],
[ 4.833081189 , -0.621699240 , -1.206954000 ],
[ 5.145836638 , -1.244929310 , 0.000000000 ],
[ 4.833081189 , -0.621699240 , 1.206954000 ],
[ 3.388545931 , 2.202462660 , 0.000000000 ],
[ 3.954337067 , 1.102778154 , 2.142315000 ],
[ 5.077656461 , -1.104085746 , 2.143798000 ],
[ 5.635161766 , -2.209685917 , 0.000000000 ],
[ 5.077656461 , -1.104085746 , -2.143798000 ],
[ 3.954337067 , 1.102778154 , -2.142315000 ]],
'positions 1.5':[[ 0.629051507 , -1.244058476 , 0.000000000 ],
[ 0.314072291 , -0.622134657 , 1.206205000 ],
[ 0.314072291 , -0.622134657 , -1.206205000 ],
[ -0.314813547 , 0.621699240 , 1.206954000 ],
[ -0.627568995 , 1.244929310 , 0.000000000 ],
[ -0.314813547 , 0.621699240 , -1.206954000 ],
[ 0.563930576 , -1.102778154 , -2.142315000 ],
[ -0.559388819 , 1.104085746 , -2.143798000 ],
[ -1.116894124 , 2.209685917 , 0.000000000 ],
[ -0.559388819 , 1.104085746 , 2.143798000 ],
[ 0.563930576 , -1.102778154 , 2.142315000 ],
[ 1.129721711 , -2.202462660 , 0.000000000 ],
[ 5.018783046 , 1.244058476 , 0.000000000 ],
[ 5.333762262 , 0.622134657 , -1.206205000 ],
[ 5.333762262 , 0.622134657 , 1.206205000 ],
[ 5.962648100 , -0.621699240 , -1.206954000 ],
[ 6.275403549 , -1.244929310 , 0.000000000 ],
[ 5.962648100 , -0.621699240 , 1.206954000 ],
[ 4.518112842 , 2.202462660 , 0.000000000 ],
[ 5.083903978 , 1.102778154 , 2.142315000 ],
[ 6.207223372 , -1.104085746 , 2.143798000 ],
[ 6.764728677 , -2.209685917 , 0.000000000 ],
[ 6.207223372 , -1.104085746 , -2.143798000 ],
[ 5.083903978 , 1.102778154 , -2.142315000 ]],
'positions 2.0':[[ 0.629051507 , -1.244058476 , 0.000000000 ],
[ 0.314072291 , -0.622134657 , 1.206205000 ],
[ 0.314072291 , -0.622134657 , -1.206205000 ],
[ -0.314813547 , 0.621699240 , 1.206954000 ],
[ -0.627568995 , 1.244929310 , 0.000000000 ],
[ -0.314813547 , 0.621699240 , -1.206954000 ],
[ 0.563930576 , -1.102778154 , -2.142315000 ],
[ -0.559388819 , 1.104085746 , -2.143798000 ],
[ -1.116894124 , 2.209685917 , 0.000000000 ],
[ -0.559388819 , 1.104085746 , 2.143798000 ],
[ 0.563930576 , -1.102778154 , 2.142315000 ],
[ 1.129721711 , -2.202462660 , 0.000000000 ],
[ 6.901394563 , 1.244058476 , 0.000000000 ],
[ 7.216373779 , 0.622134657 , -1.206205000 ],
[ 7.216373779 , 0.622134657 , 1.206205000 ],
[ 7.845259617 , -0.621699240 , -1.206954000 ],
[ 8.158015066 , -1.244929310 , 0.000000000 ],
[ 7.845259617 , -0.621699240 , 1.206954000 ],
[ 6.400724359 , 2.202462660 , 0.000000000 ],
[ 6.966515495 , 1.102778154 , 2.142315000 ],
[ 8.089834889 , -1.104085746 , 2.143798000 ],
[ 8.647340194 , -2.209685917 , 0.000000000 ],
[ 8.089834889 , -1.104085746 , -2.143798000 ],
[ 6.966515495 , 1.102778154 , -2.142315000 ]]},
'Benzene_dimer_T-shaped': {
'description': "Complex, S22, S26",
'name': "Benzene_dimer_T-shaped",
's26_number': "20",
'interaction energy CC':-0.1175,
'interaction energies s22x5':[-0.0954,-0.1214,-0.0976,-0.0486,-0.0152],
'offset': -0.0039,
'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH',
'magmoms': None,
'dimer atoms': [12,12],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ 0.0000000, 0.0000000, 1.0590353],
[ 0.0000000, -1.2060084, 1.7576742],
[ 0.0000000, -1.2071767, 3.1515905],
[ 0.0000000, 0.0000000, 3.8485751],
[ 0.0000000, 1.2071767, 3.1515905],
[ 0.0000000, 1.2060084, 1.7576742],
[ 0.0000000, 0.0000000, -0.0215805],
[ 0.0000000, -2.1416387, 1.2144217],
[ 0.0000000, -2.1435657, 3.6929953],
[ 0.0000000, 0.0000000, 4.9301499],
[ 0.0000000, 2.1435657, 3.6929953],
[ 0.0000000, 2.1416387, 1.2144217],
[ -1.3940633, 0.0000000, -2.4541524],
[ -0.6970468, 1.2072378, -2.4546277],
[ 0.6970468, 1.2072378, -2.4546277],
[ 1.3940633, 0.0000000, -2.4541524],
[ 0.6970468, -1.2072378, -2.4546277],
[ -0.6970468, -1.2072378, -2.4546277],
[ -2.4753995, 0.0000000, -2.4503221],
[ -1.2382321, 2.1435655, -2.4536764],
[ 1.2382321, 2.1435655, -2.4536764],
[ 2.4753995, 0.0000000, -2.4503221],
[ 1.2382321, -2.1435655, -2.4536764],
[ -1.2382321, -2.1435655, -2.4536764]],
'positions 0.9':[[ -1.080615000 , 0.000000000 , 0.000000000 ],
[ -1.779254000 , -1.206008000 , 0.000000000 ],
[ -3.173171000 , -1.207177000 , 0.000000000 ],
[ -3.870155000 , 0.000000000 , 0.000000000 ],
[ -3.173171000 , 1.207177000 , 0.000000000 ],
[ -1.779254000 , 1.206008000 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -1.236002000 , -2.141639000 , 0.000000000 ],
[ -3.714575000 , -2.143566000 , 0.000000000 ],
[ -4.951730000 , 0.000000000 , 0.000000000 ],
[ -3.714575000 , 2.143566000 , 0.000000000 ],
[ -1.236002000 , 2.141639000 , 0.000000000 ],
[ 2.189283067 , 0.000000000 , -1.394063000 ],
[ 2.189759067 , 1.207238000 , -0.697047000 ],
[ 2.189759067 , 1.207238000 , 0.697047000 ],
[ 2.189283067 , 0.000000000 , 1.394063000 ],
[ 2.189759067 , -1.207238000 , 0.697047000 ],
[ 2.189759067 , -1.207238000 , -0.697047000 ],
[ 2.185453067 , 0.000000000 , -2.475399000 ],
[ 2.188807067 , 2.143565000 , -1.238232000 ],
[ 2.188807067 , 2.143565000 , 1.238232000 ],
[ 2.185453067 , 0.000000000 , 2.475399000 ],
[ 2.188807067 , -2.143565000 , 1.238232000 ],
[ 2.188807067 , -2.143565000 , -1.238232000 ]],
'positions 1.0':[[ -1.080615000000000 , 0.000000000000000 , 0.000000000000000 ],
[ -1.779254000000000 , -1.206008000000000 , 0.000000000000000 ],
[ -3.173171000000000 , -1.207177000000000 , 0.000000000000000 ],
[ -3.870155000000000 , 0.000000000000000 , 0.000000000000000 ],
[ -3.173171000000000 , 1.207177000000000 , 0.000000000000000 ],
[ -1.779254000000000 , 1.206008000000000 , 0.000000000000000 ],
[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
[ -1.236002000000000 , -2.141639000000000 , 0.000000000000000 ],
[ -3.714575000000000 , -2.143566000000000 , 0.000000000000000 ],
[ -4.951730000000000 , 0.000000000000000 , 0.000000000000000 ],
[ -3.714575000000000 , 2.143566000000000 , 0.000000000000000 ],
[ -1.236002000000000 , 2.141639000000000 , 0.000000000000000 ],
[ 2.432572000272727 , 0.000000000000000 , -1.394063000000000 ],
[ 2.433048000272727 , 1.207238000000000 , -0.697047000000000 ],
[ 2.433048000272727 , 1.207238000000000 , 0.697047000000000 ],
[ 2.432572000272727 , 0.000000000000000 , 1.394063000000000 ],
[ 2.433048000272727 , -1.207238000000000 , 0.697047000000000 ],
[ 2.433048000272727 , -1.207238000000000 , -0.697047000000000 ],
[ 2.428742000272727 , 0.000000000000000 , -2.475399000000000 ],
[ 2.432096000272727 , 2.143565000000000 , -1.238232000000000 ],
[ 2.432096000272727 , 2.143565000000000 , 1.238232000000000 ],
[ 2.428742000272727 , 0.000000000000000 , 2.475399000000000 ],
[ 2.432096000272727 , -2.143565000000000 , 1.238232000000000 ],
[ 2.432096000272727 , -2.143565000000000 , -1.238232000000000 ]],
'positions 1.2':[[ -1.080615000 , 0.000000000 , 0.000000000 ],
[ -1.779254000 , -1.206008000 , 0.000000000 ],
[ -3.173171000 , -1.207177000 , 0.000000000 ],
[ -3.870155000 , 0.000000000 , 0.000000000 ],
[ -3.173171000 , 1.207177000 , 0.000000000 ],
[ -1.779254000 , 1.206008000 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -1.236002000 , -2.141639000 , 0.000000000 ],
[ -3.714575000 , -2.143566000 , 0.000000000 ],
[ -4.951730000 , 0.000000000 , 0.000000000 ],
[ -3.714575000 , 2.143566000 , 0.000000000 ],
[ -1.236002000 , 2.141639000 , 0.000000000 ],
[ 2.919149867 , 0.000000000 , -1.394063000 ],
[ 2.919625867 , 1.207238000 , -0.697047000 ],
[ 2.919625867 , 1.207238000 , 0.697047000 ],
[ 2.919149867 , 0.000000000 , 1.394063000 ],
[ 2.919625867 , -1.207238000 , 0.697047000 ],
[ 2.919625867 , -1.207238000 , -0.697047000 ],
[ 2.915319867 , 0.000000000 , -2.475399000 ],
[ 2.918673867 , 2.143565000 , -1.238232000 ],
[ 2.918673867 , 2.143565000 , 1.238232000 ],
[ 2.915319867 , 0.000000000 , 2.475399000 ],
[ 2.918673867 , -2.143565000 , 1.238232000 ],
[ 2.918673867 , -2.143565000 , -1.238232000 ]],
'positions 1.5':[[ -1.080615000 , 0.000000000 , 0.000000000 ],
[ -1.779254000 , -1.206008000 , 0.000000000 ],
[ -3.173171000 , -1.207177000 , 0.000000000 ],
[ -3.870155000 , 0.000000000 , 0.000000000 ],
[ -3.173171000 , 1.207177000 , 0.000000000 ],
[ -1.779254000 , 1.206008000 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -1.236002000 , -2.141639000 , 0.000000000 ],
[ -3.714575000 , -2.143566000 , 0.000000000 ],
[ -4.951730000 , 0.000000000 , 0.000000000 ],
[ -3.714575000 , 2.143566000 , 0.000000000 ],
[ -1.236002000 , 2.141639000 , 0.000000000 ],
[ 3.649016667 , 0.000000000 , -1.394063000 ],
[ 3.649492667 , 1.207238000 , -0.697047000 ],
[ 3.649492667 , 1.207238000 , 0.697047000 ],
[ 3.649016667 , 0.000000000 , 1.394063000 ],
[ 3.649492667 , -1.207238000 , 0.697047000 ],
[ 3.649492667 , -1.207238000 , -0.697047000 ],
[ 3.645186667 , 0.000000000 , -2.475399000 ],
[ 3.648540667 , 2.143565000 , -1.238232000 ],
[ 3.648540667 , 2.143565000 , 1.238232000 ],
[ 3.645186667 , 0.000000000 , 2.475399000 ],
[ 3.648540667 , -2.143565000 , 1.238232000 ],
[ 3.648540667 , -2.143565000 , -1.238232000 ]],
'positions 2.0':[[ -1.080615000 , 0.000000000 , 0.000000000 ],
[ -1.779254000 , -1.206008000 , 0.000000000 ],
[ -3.173171000 , -1.207177000 , 0.000000000 ],
[ -3.870155000 , 0.000000000 , 0.000000000 ],
[ -3.173171000 , 1.207177000 , 0.000000000 ],
[ -1.779254000 , 1.206008000 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -1.236002000 , -2.141639000 , 0.000000000 ],
[ -3.714575000 , -2.143566000 , 0.000000000 ],
[ -4.951730000 , 0.000000000 , 0.000000000 ],
[ -3.714575000 , 2.143566000 , 0.000000000 ],
[ -1.236002000 , 2.141639000 , 0.000000000 ],
[ 4.865461333 , 0.000000000 , -1.394063000 ],
[ 4.865937333 , 1.207238000 , -0.697047000 ],
[ 4.865937333 , 1.207238000 , 0.697047000 ],
[ 4.865461333 , 0.000000000 , 1.394063000 ],
[ 4.865937333 , -1.207238000 , 0.697047000 ],
[ 4.865937333 , -1.207238000 , -0.697047000 ],
[ 4.861631333 , 0.000000000 , -2.475399000 ],
[ 4.864985333 , 2.143565000 , -1.238232000 ],
[ 4.864985333 , 2.143565000 , 1.238232000 ],
[ 4.861631333 , 0.000000000 , 2.475399000 ],
[ 4.864985333 , -2.143565000 , 1.238232000 ],
[ 4.864985333 , -2.143565000 , -1.238232000 ]]},
'Benzene-HCN_complex': {
'description': "Complex, S22, S26",
'name': "Benzene-HCN_complex",
's26_number': "19",
'interaction energy CC':-0.1973,
'interaction energies s22x5':[-0.1743,-0.1960,-0.1596,-0.0906,-0.0369],
'offset': 0.0013,
'symbols': 'CCCCCCHHHHHHNCH',
'magmoms': None,
'dimer atoms': [12,3],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ -0.7097741, -0.9904230, 1.2077018],
[ -1.4065340, -0.9653529, 0.0000000],
[ -0.7097741, -0.9904230, -1.2077018],
[ 0.6839651, -1.0405105, -1.2078652],
[ 1.3809779, -1.0655522, 0.0000000],
[ 0.6839651, -1.0405105, 1.2078652],
[ -1.2499482, -0.9686280, 2.1440507],
[ -2.4869197, -0.9237060, 0.0000000],
[ -1.2499482, -0.9686280, -2.1440507],
[ 1.2242882, -1.0580753, -2.1442563],
[ 2.4615886, -1.1029818, 0.0000000],
[ 1.2242882, -1.0580753, 2.1442563],
[ -0.0034118, 3.5353926, 0.0000000],
[ 0.0751963, 2.3707040, 0.0000000],
[ 0.1476295, 1.3052847, 0.0000000]],
'positions 0.9':[[ -0.023100946 , 0.696978594 , 1.207702000 ],
[ -0.046160335 , 1.393808033 , 0.000000000 ],
[ -0.023100946 , 0.696978594 , -1.207702000 ],
[ 0.023085816 , -0.696895106 , -1.207865000 ],
[ 0.046190594 , -1.393975010 , 0.000000000 ],
[ 0.023085816 , -0.696895106 , 1.207865000 ],
[ -0.038624622 , 1.237369182 , 2.144051000 ],
[ -0.079148681 , 2.474493071 , 0.000000000 ],
[ -0.038624622 , 1.237369182 , -2.144051000 ],
[ 0.042839694 , -1.237142510 , -2.144256000 ],
[ 0.083401415 , -2.474593580 , 0.000000000 ],
[ 0.042839694 , -1.237142510 , 2.144256000 ],
[ 4.308034683 , 0.304536859 , 0.000000000 ],
[ 3.151543935 , 0.145763954 , 0.000000000 ],
[ 2.093660645 , 0.000000000 , 0.000000000 ]],
'positions 1.0':[[ -0.023100946000000 , 0.696978594000000 , 1.207702000000000 ],
[ -0.046160335000000 , 1.393808033000000 , 0.000000000000000 ],
[ -0.023100946000000 , 0.696978594000000 , -1.207702000000000 ],
[ 0.023085816000000 , -0.696895106000000 , -1.207865000000000 ],
[ 0.046190594000000 , -1.393975010000000 , 0.000000000000000 ],
[ 0.023085816000000 , -0.696895106000000 , 1.207865000000000 ],
[ -0.038624622000000 , 1.237369182000000 , 2.144051000000000 ],
[ -0.079148681000000 , 2.474493071000000 , 0.000000000000000 ],
[ -0.038624622000000 , 1.237369182000000 , -2.144051000000000 ],
[ 0.042839694000000 , -1.237142510000000 , -2.144256000000000 ],
[ 0.083401415000000 , -2.474593580000000 , 0.000000000000000 ],
[ 0.042839694000000 , -1.237142510000000 , 2.144256000000000 ],
[ 4.540663643636363 , 0.304536859000000 , 0.000000000000000 ],
[ 3.384172895636364 , 0.145763954000000 , 0.000000000000000 ],
[ 2.326289605636364 , 0.000000000000000 , 0.000000000000000 ]],
'positions 1.2':[[ -0.023100946 , 0.696978594 , 1.207702000 ],
[ -0.046160335 , 1.393808033 , 0.000000000 ],
[ -0.023100946 , 0.696978594 , -1.207702000 ],
[ 0.023085816 , -0.696895106 , -1.207865000 ],
[ 0.046190594 , -1.393975010 , 0.000000000 ],
[ 0.023085816 , -0.696895106 , 1.207865000 ],
[ -0.038624622 , 1.237369182 , 2.144051000 ],
[ -0.079148681 , 2.474493071 , 0.000000000 ],
[ -0.038624622 , 1.237369182 , -2.144051000 ],
[ 0.042839694 , -1.237142510 , -2.144256000 ],
[ 0.083401415 , -2.474593580 , 0.000000000 ],
[ 0.042839694 , -1.237142510 , 2.144256000 ],
[ 5.005921565 , 0.304536859 , 0.000000000 ],
[ 3.849430817 , 0.145763954 , 0.000000000 ],
[ 2.791547527 , 0.000000000 , 0.000000000 ]],
'positions 1.5':[[ -0.023100946 , 0.696978594 , 1.207702000 ],
[ -0.046160335 , 1.393808033 , 0.000000000 ],
[ -0.023100946 , 0.696978594 , -1.207702000 ],
[ 0.023085816 , -0.696895106 , -1.207865000 ],
[ 0.046190594 , -1.393975010 , 0.000000000 ],
[ 0.023085816 , -0.696895106 , 1.207865000 ],
[ -0.038624622 , 1.237369182 , 2.144051000 ],
[ -0.079148681 , 2.474493071 , 0.000000000 ],
[ -0.038624622 , 1.237369182 , -2.144051000 ],
[ 0.042839694 , -1.237142510 , -2.144256000 ],
[ 0.083401415 , -2.474593580 , 0.000000000 ],
[ 0.042839694 , -1.237142510 , 2.144256000 ],
[ 5.703808447 , 0.304536859 , 0.000000000 ],
[ 4.547317699 , 0.145763954 , 0.000000000 ],
[ 3.489434409 , 0.000000000 , 0.000000000 ]],
'positions 2.0':[[ -0.023100946 , 0.696978594 , 1.207702000 ],
[ -0.046160335 , 1.393808033 , 0.000000000 ],
[ -0.023100946 , 0.696978594 , -1.207702000 ],
[ 0.023085816 , -0.696895106 , -1.207865000 ],
[ 0.046190594 , -1.393975010 , 0.000000000 ],
[ 0.023085816 , -0.696895106 , 1.207865000 ],
[ -0.038624622 , 1.237369182 , 2.144051000 ],
[ -0.079148681 , 2.474493071 , 0.000000000 ],
[ -0.038624622 , 1.237369182 , -2.144051000 ],
[ 0.042839694 , -1.237142510 , -2.144256000 ],
[ 0.083401415 , -2.474593580 , 0.000000000 ],
[ 0.042839694 , -1.237142510 , 2.144256000 ],
[ 6.866953250 , 0.304536859 , 0.000000000 ],
[ 5.710462502 , 0.145763954 , 0.000000000 ],
[ 4.652579212 , 0.000000000 , 0.000000000 ]]},
'Benzene-water_complex': {
'description': "Complex, S22, S26",
'name': "Benzene-water_complex",
's26_number': "17",
'interaction energy CC':-0.1427,
'interaction energies s22x5':[-0.1305,-0.1418,-0.1071,-0.0564,-0.0212],
'offset': 0.0009,
'symbols': 'CCCCCCHHHHHHOHH',
'magmoms': None,
'dimer atoms': [12,3],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ 0.7806117, -0.6098875, -1.2075426],
[ 0.4784039, 0.7510406, -1.2079040],
[ 0.3276592, 1.4318573, 0.0000000],
[ 0.4784039, 0.7510406, 1.2079040],
[ 0.7806117, -0.6098875, 1.2075426],
[ 0.9321510, -1.2899614, 0.0000000],
[ 0.8966688, -1.1376051, -2.1441482],
[ 0.3573895, 1.2782091, -2.1440546],
[ 0.0918593, 2.4871407, 0.0000000],
[ 0.3573895, 1.2782091, 2.1440546],
[ 0.8966688, -1.1376051, 2.1441482],
[ 1.1690064, -2.3451668, 0.0000000],
[ -2.7885270, -0.2744854, 0.0000000],
[ -2.6229114, -1.2190831, 0.0000000],
[ -1.9015103, 0.0979110, 0.0000000]],
'positions 0.9':[[ 0.068736158 , 1.392383840 , -1.207543000 ],
[ 0.000000000 , 0.000000000 , -1.207904000 ],
[ -0.034807303 , -0.696435878 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 1.207904000 ],
[ 0.068736158 , 1.392383840 , 1.207543000 ],
[ 0.102581137 , 2.088313342 , 0.000000000 ],
[ 0.096477114 , 1.931999350 , -2.144148000 ],
[ -0.022815407 , -0.540397951 , -2.144055000 ],
[ -0.086694943 , -1.776497744 , 0.000000000 ],
[ -0.022815407 , -0.540397951 , 2.144055000 ],
[ 0.096477114 , 1.931999350 , 2.144148000 ],
[ 0.153430751 , 3.168579194 , 0.000000000 ],
[ 3.175061618 , 0.124369730 , 0.000000000 ],
[ 3.265337861 , 1.079117991 , 0.000000000 ],
[ 2.221117117 , 0.000000000 , 0.000000000 ]],
'positions 1.0':[[ 0.068736158000000 , 1.392383840000000 , -1.207543000000000 ],
[ 0.000000000000000 , 0.000000000000000 , -1.207904000000000 ],
[ -0.034807303000000 , -0.696435878000000 , 0.000000000000000 ],
[ 0.000000000000000 , 0.000000000000000 , 1.207904000000000 ],
[ 0.068736158000000 , 1.392383840000000 , 1.207543000000000 ],
[ 0.102581137000000 , 2.088313342000000 , 0.000000000000000 ],
[ 0.096477114000000 , 1.931999350000000 , -2.144148000000000 ],
[ -0.022815407000000 , -0.540397951000000 , -2.144055000000000 ],
[ -0.086694943000000 , -1.776497744000000 , 0.000000000000000 ],
[ -0.022815407000000 , -0.540397951000000 , 2.144055000000000 ],
[ 0.096477114000000 , 1.931999350000000 , 2.144148000000000 ],
[ 0.153430751000000 , 3.168579194000000 , 0.000000000000000 ],
[ 3.421852408818182 , 0.124369730000000 , 0.000000000000000 ],
[ 3.512128651818182 , 1.079117991000000 , 0.000000000000000 ],
[ 2.467907907818182 , 0.000000000000000 , 0.000000000000000 ]],
'positions 1.2':[[ 0.068736158 , 1.392383840 , -1.207543000 ],
[ 0.000000000 , 0.000000000 , -1.207904000 ],
[ -0.034807303 , -0.696435878 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 1.207904000 ],
[ 0.068736158 , 1.392383840 , 1.207543000 ],
[ 0.102581137 , 2.088313342 , 0.000000000 ],
[ 0.096477114 , 1.931999350 , -2.144148000 ],
[ -0.022815407 , -0.540397951 , -2.144055000 ],
[ -0.086694943 , -1.776497744 , 0.000000000 ],
[ -0.022815407 , -0.540397951 , 2.144055000 ],
[ 0.096477114 , 1.931999350 , 2.144148000 ],
[ 0.153430751 , 3.168579194 , 0.000000000 ],
[ 3.915433991 , 0.124369730 , 0.000000000 ],
[ 4.005710234 , 1.079117991 , 0.000000000 ],
[ 2.961489490 , 0.000000000 , 0.000000000 ]],
'positions 1.5':[[ 0.068736158 , 1.392383840 , -1.207543000 ],
[ 0.000000000 , 0.000000000 , -1.207904000 ],
[ -0.034807303 , -0.696435878 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 1.207904000 ],
[ 0.068736158 , 1.392383840 , 1.207543000 ],
[ 0.102581137 , 2.088313342 , 0.000000000 ],
[ 0.096477114 , 1.931999350 , -2.144148000 ],
[ -0.022815407 , -0.540397951 , -2.144055000 ],
[ -0.086694943 , -1.776497744 , 0.000000000 ],
[ -0.022815407 , -0.540397951 , 2.144055000 ],
[ 0.096477114 , 1.931999350 , 2.144148000 ],
[ 0.153430751 , 3.168579194 , 0.000000000 ],
[ 4.655806363 , 0.124369730 , 0.000000000 ],
[ 4.746082606 , 1.079117991 , 0.000000000 ],
[ 3.701861862 , 0.000000000 , 0.000000000 ]],
'positions 2.0':[[ 0.068736158 , 1.392383840 , -1.207543000 ],
[ 0.000000000 , 0.000000000 , -1.207904000 ],
[ -0.034807303 , -0.696435878 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 1.207904000 ],
[ 0.068736158 , 1.392383840 , 1.207543000 ],
[ 0.102581137 , 2.088313342 , 0.000000000 ],
[ 0.096477114 , 1.931999350 , -2.144148000 ],
[ -0.022815407 , -0.540397951 , -2.144055000 ],
[ -0.086694943 , -1.776497744 , 0.000000000 ],
[ -0.022815407 , -0.540397951 , 2.144055000 ],
[ 0.096477114 , 1.931999350 , 2.144148000 ],
[ 0.153430751 , 3.168579194 , 0.000000000 ],
[ 5.889760317 , 0.124369730 , 0.000000000 ],
[ 5.980036560 , 1.079117991 , 0.000000000 ],
[ 4.935815816 , 0.000000000 , 0.000000000 ]]},
'Ethene_dimer': {
'description': "Complex, S22, S26, stack, dispersion bonded",
'name': "Ethene_dimer",
's26_number': "09",
'interaction energy CC':-0.0650,
'interaction energies s22x5':[-0.0295,-0.0642,-0.0351,-0.0087,-0.0013],
'offset': 0.0008,
'symbols': 'CCHHHHCCHHHH',
'magmoms': None,
'dimer atoms': [6,6],
# Optimisation level: CCSD(T)/cc-pVQZ
'positions':[[ -0.471925, -0.471925, -1.859111],
[ 0.471925, 0.471925, -1.859111],
[ -0.872422, -0.872422, -0.936125],
[ 0.872422, 0.872422, -0.936125],
[ -0.870464, -0.870464, -2.783308],
[ 0.870464, 0.870464, -2.783308],
[ -0.471925, 0.471925, 1.859111],
[ 0.471925, -0.471925, 1.859111],
[ -0.872422, 0.872422, 0.936125],
[ 0.872422, -0.872422, 0.936125],
[ -0.870464, 0.870464, 2.783308],
[ 0.870464, -0.870464, 2.783308]],
'positions 0.9':[[ 0.000000000 , -0.471925000 , 0.471925000 ],
[ 0.000000000 , 0.471925000 , -0.471925000 ],
[ 0.922986000 , -0.872422000 , 0.872422000 ],
[ 0.922986000 , 0.872422000 , -0.872422000 ],
[ -0.924197000 , -0.870464000 , 0.870464000 ],
[ -0.924197000 , 0.870464000 , -0.870464000 ],
[ 3.346399800 , 0.471925000 , 0.471925000 ],
[ 3.346399800 , -0.471925000 , -0.471925000 ],
[ 2.423413800 , 0.872422000 , 0.872422000 ],
[ 2.423413800 , -0.872422000 , -0.872422000 ],
[ 4.270596800 , 0.870464000 , 0.870464000 ],
[ 4.270596800 , -0.870464000 , -0.870464000 ]],
'positions 1.0':[[ 0.000000000000000 , -0.471925000000000 , 0.471925000000000 ],
[ 0.000000000000000 , 0.471925000000000 , -0.471925000000000 ],
[ 0.922986000000000 , -0.872422000000000 , 0.872422000000000 ],
[ 0.922986000000000 , 0.872422000000000 , -0.872422000000000 ],
[ -0.924197000000000 , -0.870464000000000 , 0.870464000000000 ],
[ -0.924197000000000 , 0.870464000000000 , -0.870464000000000 ],
[ 3.718222000000000 , 0.471925000000000 , 0.471925000000000 ],
[ 3.718222000000000 , -0.471925000000000 , -0.471925000000000 ],
[ 2.795236000000000 , 0.872422000000000 , 0.872422000000000 ],
[ 2.795236000000000 , -0.872422000000000 , -0.872422000000000 ],
[ 4.642418999999999 , 0.870464000000000 , 0.870464000000000 ],
[ 4.642418999999999 , -0.870464000000000 , -0.870464000000000 ]],
'positions 1.2':[[ 0.000000000 , -0.471925000 , 0.471925000 ],
[ 0.000000000 , 0.471925000 , -0.471925000 ],
[ 0.922986000 , -0.872422000 , 0.872422000 ],
[ 0.922986000 , 0.872422000 , -0.872422000 ],
[ -0.924197000 , -0.870464000 , 0.870464000 ],
[ -0.924197000 , 0.870464000 , -0.870464000 ],
[ 4.461866400 , 0.471925000 , 0.471925000 ],
[ 4.461866400 , -0.471925000 , -0.471925000 ],
[ 3.538880400 , 0.872422000 , 0.872422000 ],
[ 3.538880400 , -0.872422000 , -0.872422000 ],
[ 5.386063400 , 0.870464000 , 0.870464000 ],
[ 5.386063400 , -0.870464000 , -0.870464000 ]],
'positions 1.5':[[ 0.000000000 , -0.471925000 , 0.471925000 ],
[ 0.000000000 , 0.471925000 , -0.471925000 ],
[ 0.922986000 , -0.872422000 , 0.872422000 ],
[ 0.922986000 , 0.872422000 , -0.872422000 ],
[ -0.924197000 , -0.870464000 , 0.870464000 ],
[ -0.924197000 , 0.870464000 , -0.870464000 ],
[ 5.577333000 , 0.471925000 , 0.471925000 ],
[ 5.577333000 , -0.471925000 , -0.471925000 ],
[ 4.654347000 , 0.872422000 , 0.872422000 ],
[ 4.654347000 , -0.872422000 , -0.872422000 ],
[ 6.501530000 , 0.870464000 , 0.870464000 ],
[ 6.501530000 , -0.870464000 , -0.870464000 ]],
'positions 2.0':[[ 0.000000000 , -0.471925000 , 0.471925000 ],
[ 0.000000000 , 0.471925000 , -0.471925000 ],
[ 0.922986000 , -0.872422000 , 0.872422000 ],
[ 0.922986000 , 0.872422000 , -0.872422000 ],
[ -0.924197000 , -0.870464000 , 0.870464000 ],
[ -0.924197000 , 0.870464000 , -0.870464000 ],
[ 7.436444000 , 0.471925000 , 0.471925000 ],
[ 7.436444000 , -0.471925000 , -0.471925000 ],
[ 6.513458000 , 0.872422000 , 0.872422000 ],
[ 6.513458000 , -0.872422000 , -0.872422000 ],
[ 8.360641000 , 0.870464000 , 0.870464000 ],
[ 8.360641000 , -0.870464000 , -0.870464000 ]]},
'Ethene-ethyne_complex': {
'description': "Complex, S22, S26",
'name': "Ethene-ethyne_complex",
's26_number': "16",
'interaction energy CC':-0.0655,
'interaction energies s22x5':[-0.0507,-0.0646,-0.0468,-0.0212,-0.0065],
'offset': 0.0009,
'symbols': 'CCHHHHCCHH',
'magmoms': None,
'dimer atoms': [6,4],
# Optimisation level: CCSD(T)/cc-pVQZ
'positions':[[ 0.000000, -0.667578, -2.124659],
[ 0.000000, 0.667578, -2.124659],
[ 0.923621, -1.232253, -2.126185],
[ -0.923621, -1.232253, -2.126185],
[ -0.923621, 1.232253, -2.126185],
[ 0.923621, 1.232253, -2.126185],
[ 0.000000, 0.000000, 2.900503],
[ 0.000000, 0.000000, 1.693240],
[ 0.000000, 0.000000, 0.627352],
[ 0.000000, 0.000000, 3.963929]],
'positions 0.9':[[ 0.000000000 , -0.667578000 , 0.000000000 ],
[ 0.000000000 , 0.667578000 , 0.000000000 ],
[ -0.001526000 , -1.232253000 , -0.923621000 ],
[ -0.001526000 , -1.232253000 , 0.923621000 ],
[ -0.001526000 , 1.232253000 , 0.923621000 ],
[ -0.001526000 , 1.232253000 , -0.923621000 ],
[ 4.749960900 , 0.000000000 , 0.000000000 ],
[ 3.542697900 , 0.000000000 , 0.000000000 ],
[ 2.476809900 , 0.000000000 , 0.000000000 ],
[ 5.813386900 , 0.000000000 , 0.000000000 ]],
'positions 1.0':[[ 0.000000000000000 , -0.667578000000000 , 0.000000000000000 ],
[ 0.000000000000000 , 0.667578000000000 , 0.000000000000000 ],
[ -0.001526000000000 , -1.232253000000000 , -0.923621000000000 ],
[ -0.001526000000000 , -1.232253000000000 , 0.923621000000000 ],
[ -0.001526000000000 , 1.232253000000000 , 0.923621000000000 ],
[ -0.001526000000000 , 1.232253000000000 , -0.923621000000000 ],
[ 5.025162000000000 , 0.000000000000000 , 0.000000000000000 ],
[ 3.817899000000000 , 0.000000000000000 , 0.000000000000000 ],
[ 2.752011000000000 , 0.000000000000000 , 0.000000000000000 ],
[ 6.088588000000001 , 0.000000000000000 , 0.000000000000000 ]],
'positions 1.2':[[ 0.000000000 , -0.667578000 , 0.000000000 ],
[ 0.000000000 , 0.667578000 , 0.000000000 ],
[ -0.001526000 , -1.232253000 , -0.923621000 ],
[ -0.001526000 , -1.232253000 , 0.923621000 ],
[ -0.001526000 , 1.232253000 , 0.923621000 ],
[ -0.001526000 , 1.232253000 , -0.923621000 ],
[ 5.575564200 , 0.000000000 , 0.000000000 ],
[ 4.368301200 , 0.000000000 , 0.000000000 ],
[ 3.302413200 , 0.000000000 , 0.000000000 ],
[ 6.638990200 , 0.000000000 , 0.000000000 ]],
'positions 1.5':[[ 0.000000000 , -0.667578000 , 0.000000000 ],
[ 0.000000000 , 0.667578000 , 0.000000000 ],
[ -0.001526000 , -1.232253000 , -0.923621000 ],
[ -0.001526000 , -1.232253000 , 0.923621000 ],
[ -0.001526000 , 1.232253000 , 0.923621000 ],
[ -0.001526000 , 1.232253000 , -0.923621000 ],
[ 6.401167500 , 0.000000000 , 0.000000000 ],
[ 5.193904500 , 0.000000000 , 0.000000000 ],
[ 4.128016500 , 0.000000000 , 0.000000000 ],
[ 7.464593500 , 0.000000000 , 0.000000000 ]],
'positions 2.0':[[ 0.000000000 , -0.667578000 , 0.000000000 ],
[ 0.000000000 , 0.667578000 , 0.000000000 ],
[ -0.001526000 , -1.232253000 , -0.923621000 ],
[ -0.001526000 , -1.232253000 , 0.923621000 ],
[ -0.001526000 , 1.232253000 , 0.923621000 ],
[ -0.001526000 , 1.232253000 , -0.923621000 ],
[ 7.777173000 , 0.000000000 , 0.000000000 ],
[ 6.569910000 , 0.000000000 , 0.000000000 ],
[ 5.504022000 , 0.000000000 , 0.000000000 ],
[ 8.840599000 , 0.000000000 , 0.000000000 ]]},
'Formamide_dimer': {
'description': "Complex, S22, S26, 2 h-bonds, double h-bond",
'name': "Formamide_dimer",
's26_number': "04",
'interaction energy CC':-0.6990,
'interaction energies s22x5':[-0.6132,-0.6917,-0.5811,-0.3512,-0.1522],
'offset': 0.0073,
'symbols': 'CONHHHCONHHH',
'magmoms': None,
'dimer atoms': [6,6],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ -2.018649, 0.052883, 0.000000],
[ -1.452200, 1.143634, 0.000000],
[ -1.407770, -1.142484, 0.000000],
[ -1.964596, -1.977036, 0.000000],
[ -0.387244, -1.207782, 0.000000],
[ -3.117061, -0.013701, 0.000000],
[ 2.018649, -0.052883, 0.000000],
[ 1.452200, -1.143634, 0.000000],
[ 1.407770, 1.142484, 0.000000],
[ 1.964596, 1.977036, 0.000000],
[ 0.387244, 1.207782, 0.000000],
[ 3.117061, 0.013701, 0.000000]],
'positions 0.9':[[ -0.604120150 , -1.070346233 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.035273679 , -2.286277608 , 0.000000000 ],
[ -0.620847527 , -3.100915874 , 0.000000000 ],
[ 0.982356530 , -2.387103713 , 0.000000000 ],
[ -1.704185444 , -1.098607493 , 0.000000000 ],
[ 3.242982655 , -1.316757480 , 0.000000000 ],
[ 2.638862505 , -2.387103713 , 0.000000000 ],
[ 2.674136184 , -0.100826104 , 0.000000000 ],
[ 3.259710032 , 0.713812161 , 0.000000000 ],
[ 1.656505975 , 0.000000000 , 0.000000000 ],
[ 4.343047949 , -1.288496220 , 0.000000000 ]],
'positions 1.0':[[ -0.604120150000000 , -1.070346233000000 , 0.000000000000000 ],
[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
[ -0.035273679000000 , -2.286277608000000 , 0.000000000000000 ],
[ -0.620847527000000 , -3.100915874000000 , 0.000000000000000 ],
[ 0.982356530000000 , -2.387103713000000 , 0.000000000000000 ],
[ -1.704185444000000 , -1.098607493000000 , 0.000000000000000 ],
[ 3.427038874545455 , -1.316757480000000 , 0.000000000000000 ],
[ 2.822918724545455 , -2.387103713000000 , 0.000000000000000 ],
[ 2.858192403545455 , -0.100826104000000 , 0.000000000000000 ],
[ 3.443766251545455 , 0.713812161000000 , 0.000000000000000 ],
[ 1.840562194545454 , 0.000000000000000 , 0.000000000000000 ],
[ 4.527104168545454 , -1.288496220000000 , 0.000000000000000 ]],
'positions 1.2':[[ -0.604120150 , -1.070346233 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.035273679 , -2.286277608 , 0.000000000 ],
[ -0.620847527 , -3.100915874 , 0.000000000 ],
[ 0.982356530 , -2.387103713 , 0.000000000 ],
[ -1.704185444 , -1.098607493 , 0.000000000 ],
[ 3.795151314 , -1.316757480 , 0.000000000 ],
[ 3.191031164 , -2.387103713 , 0.000000000 ],
[ 3.226304843 , -0.100826104 , 0.000000000 ],
[ 3.811878691 , 0.713812161 , 0.000000000 ],
[ 2.208674634 , 0.000000000 , 0.000000000 ],
[ 4.895216608 , -1.288496220 , 0.000000000 ]],
'positions 1.5':[[ -0.604120150 , -1.070346233 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.035273679 , -2.286277608 , 0.000000000 ],
[ -0.620847527 , -3.100915874 , 0.000000000 ],
[ 0.982356530 , -2.387103713 , 0.000000000 ],
[ -1.704185444 , -1.098607493 , 0.000000000 ],
[ 4.347319973 , -1.316757480 , 0.000000000 ],
[ 3.743199823 , -2.387103713 , 0.000000000 ],
[ 3.778473502 , -0.100826104 , 0.000000000 ],
[ 4.364047350 , 0.713812161 , 0.000000000 ],
[ 2.760843293 , 0.000000000 , 0.000000000 ],
[ 5.447385267 , -1.288496220 , 0.000000000 ]],
'positions 2.0':[[ -0.604120150 , -1.070346233 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.035273679 , -2.286277608 , 0.000000000 ],
[ -0.620847527 , -3.100915874 , 0.000000000 ],
[ 0.982356530 , -2.387103713 , 0.000000000 ],
[ -1.704185444 , -1.098607493 , 0.000000000 ],
[ 5.267601070 , -1.316757480 , 0.000000000 ],
[ 4.663480920 , -2.387103713 , 0.000000000 ],
[ 4.698754599 , -0.100826104 , 0.000000000 ],
[ 5.284328447 , 0.713812161 , 0.000000000 ],
[ 3.681124390 , 0.000000000 , 0.000000000 ],
[ 6.367666364 , -1.288496220 , 0.000000000 ]]},
'Formic_acid_dimer': {
'description': "Complex, S22, S26, 2 h-bonds, double h-bond",
'name': "Formic_acid_dimer",
's26_number': "03",
'interaction energy CC':-0.8152,
'interaction energies s22x5':[-0.7086,-0.8061,-0.6773,-0.4007,-0.1574],
'offset': 0.0091,
'symbols': 'COOHHCOOHH',
'magmoms': None,
'dimer atoms': [5,5],
# Optimisation level: CCSD(T)/cc-pVTZ
'positions':[[ -1.888896, -0.179692, 0.000000],
[ -1.493280, 1.073689, 0.000000],
[ -1.170435, -1.166590, 0.000000],
[ -2.979488, -0.258829, 0.000000],
[ -0.498833, 1.107195, 0.000000],
[ 1.888896, 0.179692, 0.000000],
[ 1.493280, -1.073689, 0.000000],
[ 1.170435, 1.166590, 0.000000],
[ 2.979488, 0.258829, 0.000000],
[ 0.498833, -1.107195, 0.000000]],
'positions 0.9':[[ -1.434944263 , -1.236643950 , 0.000000000 ],
[ -0.995009531 , 0.001876693 , 0.000000000 ],
[ -0.752030700 , -2.248465543 , 0.000000000 ],
[ -2.527660580 , -1.276950582 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 2.186205474 , -1.011821594 , 0.000000000 ],
[ 1.746270742 , -2.250342236 , 0.000000000 ],
[ 1.503291911 , 0.000000000 , 0.000000000 ],
[ 3.278921791 , -0.971514961 , 0.000000000 ],
[ 0.751261211 , -2.248465543 , 0.000000000 ]],
'positions 1.0':[[ -1.434944263000000 , -1.236643950000000 , 0.000000000000000 ],
[ -0.995009531000000 , 0.001876693000000 , 0.000000000000000 ],
[ -0.752030700000000 , -2.248465543000000 , 0.000000000000000 ],
[ -2.527660580000000 , -1.276950582000000 , 0.000000000000000 ],
[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
[ 2.353237908636364 , -1.011821594000000 , 0.000000000000000 ],
[ 1.913303176636364 , -2.250342236000000 , 0.000000000000000 ],
[ 1.670324345636364 , 0.000000000000000 , 0.000000000000000 ],
[ 3.445954225636364 , -0.971514961000000 , 0.000000000000000 ],
[ 0.918293645636364 , -2.248465543000000 , 0.000000000000000 ]],
'positions 1.2':[[ -1.434944263 , -1.236643950 , 0.000000000 ],
[ -0.995009531 , 0.001876693 , 0.000000000 ],
[ -0.752030700 , -2.248465543 , 0.000000000 ],
[ -2.527660580 , -1.276950582 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 2.687302778 , -1.011821594 , 0.000000000 ],
[ 2.247368046 , -2.250342236 , 0.000000000 ],
[ 2.004389215 , 0.000000000 , 0.000000000 ],
[ 3.780019095 , -0.971514961 , 0.000000000 ],
[ 1.252358515 , -2.248465543 , 0.000000000 ]],
'positions 1.5':[[ -1.434944263 , -1.236643950 , 0.000000000 ],
[ -0.995009531 , 0.001876693 , 0.000000000 ],
[ -0.752030700 , -2.248465543 , 0.000000000 ],
[ -2.527660580 , -1.276950582 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 3.188400082 , -1.011821594 , 0.000000000 ],
[ 2.748465350 , -2.250342236 , 0.000000000 ],
[ 2.505486519 , 0.000000000 , 0.000000000 ],
[ 4.281116399 , -0.971514961 , 0.000000000 ],
[ 1.753455819 , -2.248465543 , 0.000000000 ]],
'positions 2.0':[[ -1.434944263 , -1.236643950 , 0.000000000 ],
[ -0.995009531 , 0.001876693 , 0.000000000 ],
[ -0.752030700 , -2.248465543 , 0.000000000 ],
[ -2.527660580 , -1.276950582 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 4.023562255 , -1.011821594 , 0.000000000 ],
[ 3.583627523 , -2.250342236 , 0.000000000 ],
[ 3.340648692 , 0.000000000 , 0.000000000 ],
[ 5.116278572 , -0.971514961 , 0.000000000 ],
[ 2.588617992 , -2.248465543 , 0.000000000 ]]},
'Indole-benzene_complex_stack': {
'description': "Complex, S22, S26, stack, dispersion bonded",
'name': "Indole-benzene_complex_stack",
's26_number': "14",
'interaction energy CC':-0.1990,
'interaction energies s22x5':[-0.0924,-0.2246,-0.1565,-0.0468,-0.0043],
'offset': -0.0256,
'symbols': 'CCCCCCHHHHHHHCCHCCHCNCCHCHHH',
'magmoms': None,
'dimer atoms': [12,16],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ -0.0210742, 1.5318615, -1.3639345],
[ -1.2746794, 0.9741030, -1.6074097],
[ -1.3783055, -0.2256981, -2.3084154],
[ -0.2289426, -0.8664053, -2.7687944],
[ 1.0247882, -0.3035171, -2.5312410],
[ 1.1289996, 0.8966787, -1.8299830],
[ 0.0600740, 2.4565627, -0.8093957],
[ -2.1651002, 1.4654521, -1.2405676],
[ -2.3509735, -0.6616122, -2.4926698],
[ -0.3103419, -1.7955762, -3.3172704],
[ 1.9165847, -0.7940845, -2.8993942],
[ 2.1000347, 1.3326757, -1.6400420],
[ -2.9417647, 0.8953834, 2.2239054],
[ -2.0220674, 0.4258540, 1.9013549],
[ -0.8149418, 1.0740453, 2.1066982],
[ -0.7851529, 2.0443812, 2.5856086],
[ 0.3704286, 0.4492852, 1.6847458],
[ 1.7508619, 0.8038935, 1.7194004],
[ 2.1870108, 1.6998281, 2.1275903],
[ 2.4451359, -0.2310742, 1.1353313],
[ 1.5646462, -1.2137812, 0.7555384],
[ 0.2861214, -0.8269486, 1.0618752],
[ -0.9284667, -1.4853121, 0.8606937],
[ -0.9729200, -2.4554847, 0.3834013],
[ -2.0792848, -0.8417668, 1.2876443],
[ -3.0389974, -1.3203846, 1.1468400],
[ 1.8075741, -2.0366963, 0.2333038],
[ 3.5028794, -0.3485344, 0.969523]],
'positions 0.9':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.044485647 , -1.177978626 , 0.743160105 ],
[ -0.010824638 , -2.411208517 , 0.095333145 ],
[ 0.064150773 , -2.466933785 , -1.295623602 ],
[ 0.100950904 , -1.287437054 , -2.038959973 ],
[ 0.067356799 , -0.053500209 , -1.391376263 ],
[ -0.013797739 , 0.956881587 , 0.503348328 ],
[ -0.091346970 , -1.134458005 , 1.822398921 ],
[ -0.039754009 , -3.325680275 , 0.672358669 ],
[ 0.085389531 , -3.424849020 , -1.798373823 ],
[ 0.146442780 , -1.330172544 , -3.119514770 ],
[ 0.100852832 , 0.862456237 , -1.964945566 ],
[ 2.717766027 , -0.578056849 , 3.494904751 ],
[ 2.793508398 , -0.571969873 , 2.415753956 ],
[ 2.753054336 , 0.633650134 , 1.734349558 ],
[ 2.645935858 , 1.567038531 , 2.272036098 ],
[ 2.855804852 , 0.624347564 , 0.333339655 ],
[ 2.845637545 , 1.633662034 , -0.673499279 ],
[ 2.762013625 , 2.698030593 , -0.533251753 ],
[ 2.976224608 , 0.992808148 , -1.884517470 ],
[ 3.081930238 , -0.360086596 , -1.675422891 ],
[ 2.997750328 , -0.624347564 , -0.333339655 ],
[ 3.046288127 , -1.839842986 , 0.351754941 ],
[ 3.153106953 , -2.780217935 , -0.172940228 ],
[ 2.941516868 , -1.796211682 , 1.733036170 ],
[ 2.973148444 , -2.718261443 , 2.297634930 ],
[ 3.103876306 , -1.056446212 , -2.398978775 ],
[ 3.012441631 , 1.398036276 , -2.881807744 ]],
'positions 1.0':[[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
[ -0.044485647000000 , -1.177978626000000 , 0.743160105000000 ],
[ -0.010824638000000 , -2.411208517000000 , 0.095333145000000 ],
[ 0.064150773000000 , -2.466933785000000 , -1.295623602000000 ],
[ 0.100950904000000 , -1.287437054000000 , -2.038959973000000 ],
[ 0.067356799000000 , -0.053500209000000 , -1.391376263000000 ],
[ -0.013797739000000 , 0.956881587000000 , 0.503348328000000 ],
[ -0.091346970000000 , -1.134458005000000 , 1.822398921000000 ],
[ -0.039754009000000 , -3.325680275000000 , 0.672358669000000 ],
[ 0.085389531000000 , -3.424849020000000 , -1.798373823000000 ],
[ 0.146442780000000 , -1.330172544000000 , -3.119514770000000 ],
[ 0.100852832000000 , 0.862456237000000 , -1.964945566000000 ],
[ 3.042963537000000 , -0.578056849000000 , 3.494904751000000 ],
[ 3.118705908000000 , -0.571969873000000 , 2.415753956000000 ],
[ 3.078251846000000 , 0.633650134000000 , 1.734349558000000 ],
[ 2.971133368000000 , 1.567038531000000 , 2.272036098000000 ],
[ 3.181002362000000 , 0.624347564000000 , 0.333339655000000 ],
[ 3.170835055000000 , 1.633662034000000 , -0.673499279000000 ],
[ 3.087211135000000 , 2.698030593000000 , -0.533251753000000 ],
[ 3.301422118000000 , 0.992808148000000 , -1.884517470000000 ],
[ 3.407127748000000 , -0.360086596000000 , -1.675422891000000 ],
[ 3.322947838000000 , -0.624347564000000 , -0.333339655000000 ],
[ 3.371485637000000 , -1.839842986000000 , 0.351754941000000 ],
[ 3.478304463000000 , -2.780217935000000 , -0.172940228000000 ],
[ 3.266714378000000 , -1.796211682000000 , 1.733036170000000 ],
[ 3.298345954000000 , -2.718261443000000 , 2.297634930000000 ],
[ 3.429073816000000 , -1.056446212000000 , -2.398978775000000 ],
[ 3.337639141000000 , 1.398036276000000 , -2.881807744000000 ]],
'positions 1.2':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.044485647 , -1.177978626 , 0.743160105 ],
[ -0.010824638 , -2.411208517 , 0.095333145 ],
[ 0.064150773 , -2.466933785 , -1.295623602 ],
[ 0.100950904 , -1.287437054 , -2.038959973 ],
[ 0.067356799 , -0.053500209 , -1.391376263 ],
[ -0.013797739 , 0.956881587 , 0.503348328 ],
[ -0.091346970 , -1.134458005 , 1.822398921 ],
[ -0.039754009 , -3.325680275 , 0.672358669 ],
[ 0.085389531 , -3.424849020 , -1.798373823 ],
[ 0.146442780 , -1.330172544 , -3.119514770 ],
[ 0.100852832 , 0.862456237 , -1.964945566 ],
[ 3.693358557 , -0.578056849 , 3.494904751 ],
[ 3.769100928 , -0.571969873 , 2.415753956 ],
[ 3.728646866 , 0.633650134 , 1.734349558 ],
[ 3.621528388 , 1.567038531 , 2.272036098 ],
[ 3.831397382 , 0.624347564 , 0.333339655 ],
[ 3.821230075 , 1.633662034 , -0.673499279 ],
[ 3.737606155 , 2.698030593 , -0.533251753 ],
[ 3.951817138 , 0.992808148 , -1.884517470 ],
[ 4.057522768 , -0.360086596 , -1.675422891 ],
[ 3.973342858 , -0.624347564 , -0.333339655 ],
[ 4.021880657 , -1.839842986 , 0.351754941 ],
[ 4.128699483 , -2.780217935 , -0.172940228 ],
[ 3.917109398 , -1.796211682 , 1.733036170 ],
[ 3.948740974 , -2.718261443 , 2.297634930 ],
[ 4.079468836 , -1.056446212 , -2.398978775 ],
[ 3.988034161 , 1.398036276 , -2.881807744 ]],
'positions 1.5':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.044485647 , -1.177978626 , 0.743160105 ],
[ -0.010824638 , -2.411208517 , 0.095333145 ],
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[ 5.055061366 , -1.056446212 , -2.398978775 ],
[ 4.963626691 , 1.398036276 , -2.881807744 ]],
'positions 2.0':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.044485647 , -1.177978626 , 0.743160105 ],
[ -0.010824638 , -2.411208517 , 0.095333145 ],
[ 0.064150773 , -2.466933785 , -1.295623602 ],
[ 0.100950904 , -1.287437054 , -2.038959973 ],
[ 0.067356799 , -0.053500209 , -1.391376263 ],
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[ -0.039754009 , -3.325680275 , 0.672358669 ],
[ 0.085389531 , -3.424849020 , -1.798373823 ],
[ 0.146442780 , -1.330172544 , -3.119514770 ],
[ 0.100852832 , 0.862456237 , -1.964945566 ],
[ 6.294938637 , -0.578056849 , 3.494904751 ],
[ 6.370681008 , -0.571969873 , 2.415753956 ],
[ 6.330226946 , 0.633650134 , 1.734349558 ],
[ 6.223108468 , 1.567038531 , 2.272036098 ],
[ 6.432977462 , 0.624347564 , 0.333339655 ],
[ 6.422810155 , 1.633662034 , -0.673499279 ],
[ 6.339186235 , 2.698030593 , -0.533251753 ],
[ 6.553397218 , 0.992808148 , -1.884517470 ],
[ 6.659102848 , -0.360086596 , -1.675422891 ],
[ 6.574922938 , -0.624347564 , -0.333339655 ],
[ 6.623460737 , -1.839842986 , 0.351754941 ],
[ 6.730279563 , -2.780217935 , -0.172940228 ],
[ 6.518689478 , -1.796211682 , 1.733036170 ],
[ 6.550321054 , -2.718261443 , 2.297634930 ],
[ 6.681048916 , -1.056446212 , -2.398978775 ],
[ 6.589614241 , 1.398036276 , -2.881807744 ]]},
'Indole-benzene_T-shape_complex': {
'description': "Complex, S22, S26",
'name': "Indole-benzene_T-shape_complex",
's26_number': "21",
'interaction energy CC':-0.2437,
'interaction energies s22x5':[-0.2164,-0.2489,-0.2116,-0.1214,-0.0477],
'offset': -0.0052,
'symbols': 'CCCCCCHHHHHHHNCCCCCCCCHHHHHH',
'magmoms': None,
'dimer atoms': [12,16],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ 2.5118997, 1.6250148, 0.0000000],
[ 2.7130094, 0.9578537, -1.2082918],
[ 3.1177821, -0.3767436, -1.2083647],
[ 3.3213848, -1.0437307, 0.0000000],
[ 3.1177821, -0.3767436, 1.2083647],
[ 2.7130094, 0.9578537, 1.2082918],
[ 2.2024038, 2.6611358, 0.0000000],
[ 2.5511760, 1.4736908, -2.1445900],
[ 3.2702999, -0.8951406, -2.1448379],
[ 3.6368139, -2.0781521, 0.0000000],
[ 3.2702999, -0.8951406, 2.1448379],
[ 2.5511760, 1.4736908, 2.1445900],
[ 0.8065245, -0.4358866, 0.0000000],
[ -0.1442408, -0.7686927, 0.0000000],
[ -0.5161122, -2.0893220, 0.0000000],
[ -1.8898755, -2.1814495, 0.0000000],
[ -2.3932317, -0.8470830, 0.0000000],
[ -1.2640653, 0.0195887, 0.0000000],
[ -1.3896004, 1.4117668, 0.0000000],
[ -2.6726501, 1.9366450, 0.0000000],
[ -3.8054511, 1.0974790, 0.0000000],
[ -3.6798167, -0.2817209, 0.0000000],
[ 0.2310024, -2.8653173, 0.0000000],
[ -2.4585759, -3.0956052, 0.0000000],
[ -0.5188733, 2.0539520, 0.0000000],
[ -2.8077570, 3.0097859, 0.0000000],
[ -4.7905991, 1.5439372, 0.0000000],
[ -4.5580187, -0.9142916, 0.0000000]],
'positions 0.9':[[ -0.052652077 , -1.393225783 , 0.000000000 ],
[ -0.025543347 , -0.696940104 , -1.208292000 ],
[ 0.026348254 , 0.696724226 , -1.208365000 ],
[ 0.051042263 , 1.393657541 , 0.000000000 ],
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[ -0.025543347 , -0.696940104 , 1.208292000 ],
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[ 6.655123584 , -3.694570139 , 0.000000000 ],
[ 7.235724321 , -1.294593877 , 0.000000000 ]],
'positions 1.0':[[ -0.052652077000000 , -1.393225783000000 , 0.000000000000000 ],
[ -0.025543347000000 , -0.696940104000000 , -1.208292000000000 ],
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[ 4.747823828727273 , -3.376178892000000 , 0.000000000000000 ],
[ 6.092147267727273 , -2.951641292000000 , 0.000000000000000 ],
[ 6.422487146727273 , -1.606705567000000 , 0.000000000000000 ],
[ 3.566163389727273 , 2.109594763000000 , 0.000000000000000 ],
[ 6.184132143727273 , 1.451489921000000 , 0.000000000000000 ],
[ 2.673242580727273 , -2.785730808000000 , 0.000000000000000 ],
[ 4.526106382727273 , -4.434822780000000 , 0.000000000000000 ],
[ 6.878212186727272 , -3.694570139000000 , 0.000000000000000 ],
[ 7.458812923727273 , -1.294593877000000 , 0.000000000000000 ]],
'positions 1.2':[[ -0.052652077 , -1.393225783 , 0.000000000 ],
[ -0.025543347 , -0.696940104 , -1.208292000 ],
[ 0.026348254 , 0.696724226 , -1.208365000 ],
[ 0.051042263 , 1.393657541 , 0.000000000 ],
[ 0.026348254 , 0.696724226 , 1.208365000 ],
[ -0.025543347 , -0.696940104 , 1.208292000 ],
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[ -0.040509756 , -1.237360068 , -2.144590000 ],
[ 0.050955575 , 1.236531293 , -2.144838000 ],
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[ 0.050955575 , 1.236531293 , 2.144838000 ],
[ -0.040509756 , -1.237360068 , 2.144590000 ],
[ 2.677063232 , 0.000000000 , 0.000000000 ],
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[ 6.630309349 , 1.451489921 , 0.000000000 ],
[ 3.119419786 , -2.785730808 , 0.000000000 ],
[ 4.972283588 , -4.434822780 , 0.000000000 ],
[ 7.324389392 , -3.694570139 , 0.000000000 ],
[ 7.904990129 , -1.294593877 , 0.000000000 ]],
'positions 1.5':[[ -0.052652077 , -1.393225783 , 0.000000000 ],
[ -0.025543347 , -0.696940104 , -1.208292000 ],
[ 0.026348254 , 0.696724226 , -1.208365000 ],
[ 0.051042263 , 1.393657541 , 0.000000000 ],
[ 0.026348254 , 0.696724226 , 1.208365000 ],
[ -0.025543347 , -0.696940104 , 1.208292000 ],
[ -0.097430661 , -2.473655966 , 0.000000000 ],
[ -0.040509756 , -1.237360068 , -2.144590000 ],
[ 0.050955575 , 1.236531293 , -2.144838000 ],
[ 0.089657645 , 2.474412421 , 0.000000000 ],
[ 0.050955575 , 1.236531293 , 2.144838000 ],
[ -0.040509756 , -1.237360068 , 2.144590000 ],
[ 3.346329040 , 0.000000000 , 0.000000000 ],
[ 4.353646444 , 0.005056388 , 0.000000000 ],
[ 5.135300628 , 1.132604937 , 0.000000000 ],
[ 6.464185355 , 0.772354616 , 0.000000000 ],
[ 6.505578841 , -0.653193161 , 0.000000000 ],
[ 5.155734205 , -1.104920876 , 0.000000000 ],
[ 4.821074536 , -2.462094972 , 0.000000000 ],
[ 5.863266842 , -3.376178892 , 0.000000000 ],
[ 7.207590281 , -2.951641292 , 0.000000000 ],
[ 7.537930160 , -1.606705567 , 0.000000000 ],
[ 4.681606403 , 2.109594763 , 0.000000000 ],
[ 7.299575157 , 1.451489921 , 0.000000000 ],
[ 3.788685594 , -2.785730808 , 0.000000000 ],
[ 5.641549396 , -4.434822780 , 0.000000000 ],
[ 7.993655200 , -3.694570139 , 0.000000000 ],
[ 8.574255937 , -1.294593877 , 0.000000000 ]],
'positions 2.0':[[ -0.052652077 , -1.393225783 , 0.000000000 ],
[ -0.025543347 , -0.696940104 , -1.208292000 ],
[ 0.026348254 , 0.696724226 , -1.208365000 ],
[ 0.051042263 , 1.393657541 , 0.000000000 ],
[ 0.026348254 , 0.696724226 , 1.208365000 ],
[ -0.025543347 , -0.696940104 , 1.208292000 ],
[ -0.097430661 , -2.473655966 , 0.000000000 ],
[ -0.040509756 , -1.237360068 , -2.144590000 ],
[ 0.050955575 , 1.236531293 , -2.144838000 ],
[ 0.089657645 , 2.474412421 , 0.000000000 ],
[ 0.050955575 , 1.236531293 , 2.144838000 ],
[ -0.040509756 , -1.237360068 , 2.144590000 ],
[ 4.461772054 , 0.000000000 , 0.000000000 ],
[ 5.469089458 , 0.005056388 , 0.000000000 ],
[ 6.250743642 , 1.132604937 , 0.000000000 ],
[ 7.579628369 , 0.772354616 , 0.000000000 ],
[ 7.621021855 , -0.653193161 , 0.000000000 ],
[ 6.271177219 , -1.104920876 , 0.000000000 ],
[ 5.936517550 , -2.462094972 , 0.000000000 ],
[ 6.978709856 , -3.376178892 , 0.000000000 ],
[ 8.323033295 , -2.951641292 , 0.000000000 ],
[ 8.653373174 , -1.606705567 , 0.000000000 ],
[ 5.797049417 , 2.109594763 , 0.000000000 ],
[ 8.415018171 , 1.451489921 , 0.000000000 ],
[ 4.904128608 , -2.785730808 , 0.000000000 ],
[ 6.756992410 , -4.434822780 , 0.000000000 ],
[ 9.109098214 , -3.694570139 , 0.000000000 ],
[ 9.689698951 , -1.294593877 , 0.000000000 ]]},
'Methane_dimer': {
'description': "Complex, S22, S26, dispersion bonded",
'name': "Methane_dimer",
's26_number': "08",
'interaction energy CC':-0.0230,
'interaction energies s22x5':[-0.0147,-0.0230,-0.0108,-0.0026,-0.0004],
'offset': 0.0000,
'symbols': 'CHHHHCHHHH',
'magmoms': None,
'dimer atoms': [5,5],
# Optimisation level: CCSD(T)/cc-pVTZ
'positions':[[ 0.000000, -0.000140, 1.859161],
[ -0.888551, 0.513060, 1.494685],
[ 0.888551, 0.513060, 1.494685],
[ 0.000000, -1.026339, 1.494868],
[ 0.000000, 0.000089, 2.948284],
[ 0.000000, 0.000140, -1.859161],
[ 0.000000, -0.000089, -2.948284],
[ -0.888551, -0.513060, -1.494685],
[ 0.888551, -0.513060, -1.494685],
[ 0.000000, 1.026339, -1.494868]],
'positions 0.9':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 0.364514644 , 0.513239461 , -0.888512354 ],
[ 0.364514644 , 0.513105641 , 0.888589641 ],
[ 0.364215723 , -1.026226426 , -0.000077278 ],
[ -1.089122980 , 0.000311014 , 0.000000023 ],
[ 3.346489810 , 0.000000000 , 0.000000000 ],
[ 4.435612789 , -0.000311014 , -0.000000023 ],
[ 2.981975165 , -0.513105641 , -0.888589641 ],
[ 2.981975165 , -0.513239461 , 0.888512354 ],
[ 2.982274086 , 1.026226426 , 0.000077278 ]],
'positions 1.0':[[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
[ 0.364514644000000 , 0.513239461000000 , -0.888512354000000 ],
[ 0.364514644000000 , 0.513105641000000 , 0.888589641000000 ],
[ 0.364215723000000 , -1.026226426000000 , -0.000077278000000 ],
[ -1.089122980000000 , 0.000311014000000 , 0.000000023000000 ],
[ 3.718322011090909 , 0.000000000000000 , 0.000000000000000 ],
[ 4.807444990090909 , -0.000311014000000 , -0.000000023000000 ],
[ 3.353807366090909 , -0.513105641000000 , -0.888589641000000 ],
[ 3.353807366090909 , -0.513239461000000 , 0.888512354000000 ],
[ 3.354106287090909 , 1.026226426000000 , 0.000077278000000 ]],
'positions 1.2':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 0.364514644 , 0.513239461 , -0.888512354 ],
[ 0.364514644 , 0.513105641 , 0.888589641 ],
[ 0.364215723 , -1.026226426 , -0.000077278 ],
[ -1.089122980 , 0.000311014 , 0.000000023 ],
[ 4.461986413 , 0.000000000 , 0.000000000 ],
[ 5.551109392 , -0.000311014 , -0.000000023 ],
[ 4.097471768 , -0.513105641 , -0.888589641 ],
[ 4.097471768 , -0.513239461 , 0.888512354 ],
[ 4.097770689 , 1.026226426 , 0.000077278 ]],
'positions 1.5':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 0.364514644 , 0.513239461 , -0.888512354 ],
[ 0.364514644 , 0.513105641 , 0.888589641 ],
[ 0.364215723 , -1.026226426 , -0.000077278 ],
[ -1.089122980 , 0.000311014 , 0.000000023 ],
[ 5.577483016 , 0.000000000 , 0.000000000 ],
[ 6.666605995 , -0.000311014 , -0.000000023 ],
[ 5.212968371 , -0.513105641 , -0.888589641 ],
[ 5.212968371 , -0.513239461 , 0.888512354 ],
[ 5.213267292 , 1.026226426 , 0.000077278 ]],
'positions 2.0':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 0.364514644 , 0.513239461 , -0.888512354 ],
[ 0.364514644 , 0.513105641 , 0.888589641 ],
[ 0.364215723 , -1.026226426 , -0.000077278 ],
[ -1.089122980 , 0.000311014 , 0.000000023 ],
[ 7.436644022 , 0.000000000 , 0.000000000 ],
[ 8.525767001 , -0.000311014 , -0.000000023 ],
[ 7.072129377 , -0.513105641 , -0.888589641 ],
[ 7.072129377 , -0.513239461 , 0.888512354 ],
[ 7.072428298 , 1.026226426 , 0.000077278 ]]},
'Phenol_dimer': {
'description': "Complex, S22, S26",
'name': "Phenol_dimer",
's26_number': "22",
'interaction energy CC':-0.3075,
'interaction energies s22x5':[-0.2784,-0.3057,-0.2511,-0.1479,-0.0598],
'offset': 0.0018,
'symbols': 'COHCCCCCHHHHHOCHCCCCCHHHHH',
'magmoms': None,
'dimer atoms': [13,13],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ -2.0071056, 0.7638459, -0.1083509],
[ -1.3885044, 1.9298523, -0.4431206],
[ -0.5238121, 1.9646519, -0.0064609],
[ -1.4630807, -0.1519120, 0.7949930],
[ -2.1475789, -1.3295094, 1.0883677],
[ -3.3743208, -1.6031427, 0.4895864],
[ -3.9143727, -0.6838545, -0.4091028],
[ -3.2370496, 0.4929609, -0.7096126],
[ -0.5106510, 0.0566569, 1.2642563],
[ -1.7151135, -2.0321452, 1.7878417],
[ -3.9024664, -2.5173865, 0.7197947],
[ -4.8670730, -0.8822939, -0.8811319],
[ -3.6431662, 1.2134345, -1.4057590],
[ 1.3531168, 1.9382724, 0.4723133],
[ 2.0369747, 0.7865043, 0.1495491],
[ 1.7842846, 2.3487495, 1.2297110],
[ 1.5904026, 0.0696860, -0.9574153],
[ 2.2417367, -1.1069765, -1.3128110],
[ 3.3315674, -1.5665603, -0.5748636],
[ 3.7696838, -0.8396901, 0.5286439],
[ 3.1224836, 0.3383498, 0.8960491],
[ 0.7445512, 0.4367983, -1.5218583],
[ 1.8921463, -1.6649726, -2.1701843],
[ 3.8330227, -2.4811537, -0.8566666],
[ 4.6137632, -1.1850101, 1.1092635],
[ 3.4598854, 0.9030376, 1.7569489]],
'positions 0.9':[[ -1.445967355 , -1.221065858 , 0.265808750 ],
[ -0.945229913 , -0.047318091 , -0.209467563 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
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[ -0.945229913 , -0.047318091 , -0.209467563 ],
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'Pyrazine_dimer': {
'description': "Complex, S22, S26, dispersion bonded",
'name': "Pyrazine_dimer",
's26_number': "12",
'interaction energy CC':-0.1821,
'interaction energies s22x5':[-0.0733,-0.1956,-0.1310,-0.0425,-0.0082],
'offset': -0.0135,
'symbols': 'CCNCCNHHHHCCNCCNHHHH',
'magmoms': None,
'dimer atoms': [10,10],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ -1.2471894, -1.1718212, -0.6961388],
[ -1.2471894, -1.1718212, 0.6961388],
[ -0.2589510, -1.7235771, 1.4144796],
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[ -0.9523059, 2.4528836, 0.0000000],
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[ 1.3208583, 1.0670610, 2.0623986],
[ 1.3208583, 1.0670610, -2.0623986],
[ -0.8103758, 2.3643033, -2.0618643]],
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'positions 1.5':[[ 0.395653045 , 1.059432142 , -0.696139000 ],
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[ 5.697154875 , 1.152471205 , 2.061864000 ],
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[ 4.730716246 , -1.147744338 , -2.062399000 ],
[ 5.697154875 , 1.152471205 , -2.061864000 ]],
'positions 2.0':[[ 0.395653045 , 1.059432142 , -0.696139000 ],
[ 0.395653045 , 1.059432142 , 0.696139000 ],
[ -0.003263357 , 0.000227377 , 1.414480000 ],
[ -0.391847355 , -1.059697307 , 0.696729000 ],
[ -0.391847355 , -1.059697307 , -0.696729000 ],
[ -0.003263357 , 0.000227377 , -1.414480000 ],
[ 0.718983381 , 1.933370245 , -1.247280000 ],
[ 0.718983381 , 1.933370245 , 1.247280000 ],
[ -0.713152254 , -1.934362753 , 1.247560000 ],
[ -0.713152254 , -1.934362753 , -1.247560000 ],
[ 7.225912172 , 0.643131999 , 1.130045000 ],
[ 6.690167207 , -0.642689433 , 1.130631000 ],
[ 6.417146139 , -1.306738847 , 0.000000000 ],
[ 6.690167207 , -0.642689433 , -1.130631000 ],
[ 7.225912172 , 0.643131999 , -1.130045000 ],
[ 7.503397111 , 1.305979850 , 0.000000000 ],
[ 7.436870317 , 1.152471205 , 2.061864000 ],
[ 6.470431688 , -1.147744338 , 2.062399000 ],
[ 6.470431688 , -1.147744338 , -2.062399000 ],
[ 7.436870317 , 1.152471205 , -2.061864000 ]]},
'Uracil_dimer_h-bonded': {
'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base",
'name': "Uracil_dimer_h-bonded",
's26_number': "05",
'interaction energy CC':-0.8972,
'interaction energies s22x5':[-0.8122,-0.8872,-0.7441,-0.4536,-0.1986],
'offset': 0.0100,
'symbols': 'OCNCCCNOHHHHOCNCCCNOHHHH',
'magmoms': None,
'dimer atoms': [12,12],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ -1.4663316, 1.0121693, 0.0000000],
[ -0.6281464, 1.9142678, 0.0000000],
[ 0.7205093, 1.6882688, 0.0000000],
[ 1.6367290, 2.7052764, 0.0000000],
[ 1.2769036, 4.0061763, 0.0000000],
[ -0.1286005, 4.3621549, 0.0000000],
[ -0.9777230, 3.2396433, 0.0000000],
[ -0.5972229, 5.4864066, 0.0000000],
[ 2.0103504, 4.7938642, 0.0000000],
[ 1.0232515, 0.7061820, 0.0000000],
[ -1.9700268, 3.4323850, 0.0000000],
[ 2.6690620, 2.3883417, 0.0000000],
[ 1.4663316, -1.0121693, 0.0000000],
[ 0.6281464, -1.9142678, 0.0000000],
[ -0.7205093, -1.6882688, 0.0000000],
[ -1.6367290, -2.7052764, 0.0000000],
[ -1.2769036, -4.0061763, 0.0000000],
[ 0.1286005, -4.3621549, 0.0000000],
[ 0.9777230, -3.2396433, 0.0000000],
[ 0.5972229, -5.4864066, 0.0000000],
[ -2.0103504, -4.7938642, 0.0000000],
[ -1.0232515, -0.7061820, 0.0000000],
[ 1.9700268, -3.4323850, 0.0000000],
[ -2.6690620, -2.3883417, 0.0000000]],
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[ -0.108663437 , 2.286389518 , 0.000000000 ],
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[ 4.984334888 , 2.217778579 , 0.000000000 ],
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'positions 1.0':[[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
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[ 6.807986262545454 , 0.375595946000000 , 0.000000000000000 ],
[ 5.486305070545455 , -1.976469441000000 , 0.000000000000000 ],
[ 1.774556544545455 , 0.000000000000000 , 0.000000000000000 ],
[ 5.161790542545455 , 2.217778579000000 , 0.000000000000000 ],
[ 2.992502369545454 , -2.013694138000000 , 0.000000000000000 ]],
'positions 1.2':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.664243938 , 1.036879148 , 0.000000000 ],
[ -0.108663437 , 2.286389518 , 0.000000000 ],
[ -0.864691937 , 3.427521953 , 0.000000000 ],
[ -2.214231597 , 3.403909532 , 0.000000000 ],
[ -2.909869859 , 2.131803891 , 0.000000000 ],
[ -2.034924624 , 1.029301194 , 0.000000000 ],
[ -4.115521524 , 1.958733959 , 0.000000000 ],
[ -2.793840332 , 4.310799346 , 0.000000000 ],
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[ 3.047376048 , 2.334329905 , 0.000000000 ],
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[ 5.261607644 , -1.069579627 , 0.000000000 ],
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[ 5.082300672 , 1.305028711 , 0.000000000 ],
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[ 5.841216380 , -1.976469441 , 0.000000000 ],
[ 2.129467854 , 0.000000000 , 0.000000000 ],
[ 5.516701852 , 2.217778579 , 0.000000000 ],
[ 3.347413679 , -2.013694138 , 0.000000000 ]],
'positions 1.5':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.664243938 , 1.036879148 , 0.000000000 ],
[ -0.108663437 , 2.286389518 , 0.000000000 ],
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[ -2.793840332 , 4.310799346 , 0.000000000 ],
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[ -2.469325804 , 0.116551326 , 0.000000000 ],
[ -0.300037631 , 4.348024043 , 0.000000000 ],
[ 3.579743012 , 2.334329905 , 0.000000000 ],
[ 4.243986950 , 1.297450757 , 0.000000000 ],
[ 3.688406449 , 0.047940387 , 0.000000000 ],
[ 4.444434948 , -1.093192048 , 0.000000000 ],
[ 5.793974608 , -1.069579627 , 0.000000000 ],
[ 6.489612871 , 0.202526014 , 0.000000000 ],
[ 5.614667636 , 1.305028711 , 0.000000000 ],
[ 7.695264536 , 0.375595946 , 0.000000000 ],
[ 6.373583344 , -1.976469441 , 0.000000000 ],
[ 2.661834818 , 0.000000000 , 0.000000000 ],
[ 6.049068816 , 2.217778579 , 0.000000000 ],
[ 3.879780643 , -2.013694138 , 0.000000000 ]],
'positions 2.0':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ -0.664243938 , 1.036879148 , 0.000000000 ],
[ -0.108663437 , 2.286389518 , 0.000000000 ],
[ -0.864691937 , 3.427521953 , 0.000000000 ],
[ -2.214231597 , 3.403909532 , 0.000000000 ],
[ -2.909869859 , 2.131803891 , 0.000000000 ],
[ -2.034924624 , 1.029301194 , 0.000000000 ],
[ -4.115521524 , 1.958733959 , 0.000000000 ],
[ -2.793840332 , 4.310799346 , 0.000000000 ],
[ 0.917908194 , 2.334329905 , 0.000000000 ],
[ -2.469325804 , 0.116551326 , 0.000000000 ],
[ -0.300037631 , 4.348024043 , 0.000000000 ],
[ 4.467021284 , 2.334329905 , 0.000000000 ],
[ 5.131265222 , 1.297450757 , 0.000000000 ],
[ 4.575684721 , 0.047940387 , 0.000000000 ],
[ 5.331713220 , -1.093192048 , 0.000000000 ],
[ 6.681252880 , -1.069579627 , 0.000000000 ],
[ 7.376891143 , 0.202526014 , 0.000000000 ],
[ 6.501945908 , 1.305028711 , 0.000000000 ],
[ 8.582542808 , 0.375595946 , 0.000000000 ],
[ 7.260861616 , -1.976469441 , 0.000000000 ],
[ 3.549113090 , 0.000000000 , 0.000000000 ],
[ 6.936347088 , 2.217778579 , 0.000000000 ],
[ 4.767058915 , -2.013694138 , 0.000000000 ]]},
'Uracil_dimer_stack': {
'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base",
'name': "Uracil_dimer_stack",
's26_number': "13",
'interaction energy CC':-0.4224,
'interaction energies s22x5':[-0.2931,-0.4280,-0.2715,-0.1049,-0.0299],
'offset': -0.0056,
'symbols': 'NCHCHCONHCOHNCHCHCONHCOH',
'magmoms': None,
'dimer atoms': [12,12],
# Optimisation level: MP2/cc-pVTZ
'positions':[[ 2.0113587, -1.2132073, -0.0980673],
[ 2.0257076, -0.6971797, -1.3644029],
[ 2.2975208, -1.3910592, -2.1456459],
[ 1.7145226, 0.5919651, -1.6124892],
[ 1.7272873, 0.9908466, -2.6120050],
[ 1.3089605, 1.4575340, -0.5205890],
[ 0.9205926, 2.6110864, -0.6260457],
[ 1.3768885, 0.8397454, 0.7346356],
[ 1.0518040, 1.3862229, 1.5233710],
[ 1.6459909, -0.4852113, 1.0187267],
[ 1.5611090, -0.9718061, 2.1298059],
[ 2.1294635, -2.2015046, 0.0568134],
[ -2.0113587, 1.2132073, -0.0980673],
[ -2.0257076, 0.6971797, -1.3644029],
[ -2.2975208, 1.3910592, -2.1456459],
[ -1.7145226, -0.5919651, -1.6124892],
[ -1.7272873, -0.9908466, -2.6120050],
[ -1.3089605, -1.4575340, -0.5205890],
[ -0.9205926, -2.6110864, -0.6260457],
[ -1.3768885, -0.8397454, 0.7346356],
[ -1.0518040, -1.3862229, 1.5233710],
[ -1.6459909, 0.4852113, 1.0187267],
[ -1.5611090, 0.9718061, 2.1298059],
[ -2.1294635, 2.2015046, 0.0568134]],
'positions 0.9':[[ -0.277905006 , 1.293679543 , 0.176141970 ],
[ -0.313143400 , 0.778657200 , -1.090194030 ],
[ -0.556628453 , 1.482976305 , -1.871437030 ],
[ -0.054429325 , -0.522034140 , -1.338280030 ],
[ -0.083339176 , -0.920071815 , -2.337796030 ],
[ 0.315741834 , -1.403319766 , -0.246380030 ],
[ 0.657066634 , -2.571655559 , -0.351837030 ],
[ 0.272892517 , -0.783286382 , 1.008844970 ],
[ 0.575575188 , -1.342483138 , 1.797579970 ],
[ 0.057676398 , 0.551482081 , 1.292935970 ],
[ 0.162197796 , 1.034239706 , 2.404014970 ],
[ -0.355882042 , 2.285950208 , 0.331021970 ],
[ 3.306699593 , -1.293679543 , 0.176141970 ],
[ 3.341937987 , -0.778657200 , -1.090194030 ],
[ 3.585423040 , -1.482976305 , -1.871437030 ],
[ 3.083223911 , 0.522034140 , -1.338280030 ],
[ 3.112133763 , 0.920071815 , -2.337796030 ],
[ 2.713052753 , 1.403319766 , -0.246380030 ],
[ 2.371727953 , 2.571655559 , -0.351837030 ],
[ 2.755902070 , 0.783286382 , 1.008844970 ],
[ 2.453219399 , 1.342483138 , 1.797579970 ],
[ 2.971118189 , -0.551482081 , 1.292935970 ],
[ 2.866596791 , -1.034239706 , 2.404014970 ],
[ 3.384676629 , -2.285950208 , 0.331021970 ]],
'positions 1.0':[[ -0.277905006000000 , 1.293679543000000 , 0.176141970000000 ],
[ -0.313143400000000 , 0.778657200000000 , -1.090194030000000 ],
[ -0.556628453000000 , 1.482976305000000 , -1.871437030000000 ],
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[ 3.643232324909091 , -1.293679543000000 , 0.176141970000000 ],
[ 3.678470718909091 , -0.778657200000000 , -1.090194030000000 ],
[ 3.921955771909091 , -1.482976305000000 , -1.871437030000000 ],
[ 3.419756642909091 , 0.522034140000000 , -1.338280030000000 ],
[ 3.448666494909091 , 0.920071815000000 , -2.337796030000000 ],
[ 3.049585484909091 , 1.403319766000000 , -0.246380030000000 ],
[ 2.708260684909091 , 2.571655559000000 , -0.351837030000000 ],
[ 3.092434801909091 , 0.783286382000000 , 1.008844970000000 ],
[ 2.789752130909091 , 1.342483138000000 , 1.797579970000000 ],
[ 3.307650920909091 , -0.551482081000000 , 1.292935970000000 ],
[ 3.203129522909091 , -1.034239706000000 , 2.404014970000000 ],
[ 3.721209360909091 , -2.285950208000000 , 0.331021970000000 ]],
'positions 1.2':[[ -0.277905006 , 1.293679543 , 0.176141970 ],
[ -0.313143400 , 0.778657200 , -1.090194030 ],
[ -0.556628453 , 1.482976305 , -1.871437030 ],
[ -0.054429325 , -0.522034140 , -1.338280030 ],
[ -0.083339176 , -0.920071815 , -2.337796030 ],
[ 0.315741834 , -1.403319766 , -0.246380030 ],
[ 0.657066634 , -2.571655559 , -0.351837030 ],
[ 0.272892517 , -0.783286382 , 1.008844970 ],
[ 0.575575188 , -1.342483138 , 1.797579970 ],
[ 0.057676398 , 0.551482081 , 1.292935970 ],
[ 0.162197796 , 1.034239706 , 2.404014970 ],
[ -0.355882042 , 2.285950208 , 0.331021970 ],
[ 4.316297789 , -1.293679543 , 0.176141970 ],
[ 4.351536183 , -0.778657200 , -1.090194030 ],
[ 4.595021236 , -1.482976305 , -1.871437030 ],
[ 4.092822107 , 0.522034140 , -1.338280030 ],
[ 4.121731959 , 0.920071815 , -2.337796030 ],
[ 3.722650949 , 1.403319766 , -0.246380030 ],
[ 3.381326149 , 2.571655559 , -0.351837030 ],
[ 3.765500266 , 0.783286382 , 1.008844970 ],
[ 3.462817595 , 1.342483138 , 1.797579970 ],
[ 3.980716385 , -0.551482081 , 1.292935970 ],
[ 3.876194987 , -1.034239706 , 2.404014970 ],
[ 4.394274825 , -2.285950208 , 0.331021970 ]],
'positions 1.5':[[ -0.277905006 , 1.293679543 , 0.176141970 ],
[ -0.313143400 , 0.778657200 , -1.090194030 ],
[ -0.556628453 , 1.482976305 , -1.871437030 ],
[ -0.054429325 , -0.522034140 , -1.338280030 ],
[ -0.083339176 , -0.920071815 , -2.337796030 ],
[ 0.315741834 , -1.403319766 , -0.246380030 ],
[ 0.657066634 , -2.571655559 , -0.351837030 ],
[ 0.272892517 , -0.783286382 , 1.008844970 ],
[ 0.575575188 , -1.342483138 , 1.797579970 ],
[ 0.057676398 , 0.551482081 , 1.292935970 ],
[ 0.162197796 , 1.034239706 , 2.404014970 ],
[ -0.355882042 , 2.285950208 , 0.331021970 ],
[ 5.325895984 , -1.293679543 , 0.176141970 ],
[ 5.361134378 , -0.778657200 , -1.090194030 ],
[ 5.604619431 , -1.482976305 , -1.871437030 ],
[ 5.102420302 , 0.522034140 , -1.338280030 ],
[ 5.131330154 , 0.920071815 , -2.337796030 ],
[ 4.732249144 , 1.403319766 , -0.246380030 ],
[ 4.390924344 , 2.571655559 , -0.351837030 ],
[ 4.775098461 , 0.783286382 , 1.008844970 ],
[ 4.472415790 , 1.342483138 , 1.797579970 ],
[ 4.990314580 , -0.551482081 , 1.292935970 ],
[ 4.885793182 , -1.034239706 , 2.404014970 ],
[ 5.403873020 , -2.285950208 , 0.331021970 ]],
'positions 2.0':[[ -0.277905006 , 1.293679543 , 0.176141970 ],
[ -0.313143400 , 0.778657200 , -1.090194030 ],
[ -0.556628453 , 1.482976305 , -1.871437030 ],
[ -0.054429325 , -0.522034140 , -1.338280030 ],
[ -0.083339176 , -0.920071815 , -2.337796030 ],
[ 0.315741834 , -1.403319766 , -0.246380030 ],
[ 0.657066634 , -2.571655559 , -0.351837030 ],
[ 0.272892517 , -0.783286382 , 1.008844970 ],
[ 0.575575188 , -1.342483138 , 1.797579970 ],
[ 0.057676398 , 0.551482081 , 1.292935970 ],
[ 0.162197796 , 1.034239706 , 2.404014970 ],
[ -0.355882042 , 2.285950208 , 0.331021970 ],
[ 7.008559644 , -1.293679543 , 0.176141970 ],
[ 7.043798038 , -0.778657200 , -1.090194030 ],
[ 7.287283091 , -1.482976305 , -1.871437030 ],
[ 6.785083962 , 0.522034140 , -1.338280030 ],
[ 6.813993814 , 0.920071815 , -2.337796030 ],
[ 6.414912804 , 1.403319766 , -0.246380030 ],
[ 6.073588004 , 2.571655559 , -0.351837030 ],
[ 6.457762121 , 0.783286382 , 1.008844970 ],
[ 6.155079450 , 1.342483138 , 1.797579970 ],
[ 6.672978240 , -0.551482081 , 1.292935970 ],
[ 6.568456842 , -1.034239706 , 2.404014970 ],
[ 7.086536680 , -2.285950208 , 0.331021970 ]]},
'Water_dimer': {
'description': "Complex, S22, S26, 1 h-bond, OH-O",
'name': "Water_dimer",
's26_number': "02",
'interaction energy CC':-0.2177,
'interaction energies s22x5':[-0.1873,-0.2155,-0.1752,-0.0993,-0.0416],
'offset': 0.0022,
'symbols': 'OHHOHH',
'magmoms': None,
'dimer atoms': [3,3],
# Optimisation level: CCSD(T)/cc-pVQZ
'positions':[[ -1.551007, -0.114520, 0.000000],
[ -1.934259, 0.762503, 0.000000],
[ -0.599677, 0.040712, 0.000000],
[ 1.350625, 0.111469, 0.000000],
[ 1.680398, -0.373741, -0.758561],
[ 1.680398, -0.373741, 0.758561]],
'positions 0.9':[[ -0.956332646 , -0.120638358 , 0.000000000 ],
[ -1.307535174 , 0.769703274 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 1.756426600 , 0.000000000 , 0.000000000 ],
[ 2.068390928 , -0.496847294 , -0.758561000 ],
[ 2.068390928 , -0.496847294 , 0.758561000 ]],
'positions 1.0':[[ -0.956332646000000 , -0.120638358000000 , 0.000000000000000 ],
[ -1.307535174000000 , 0.769703274000000 , 0.000000000000000 ],
[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
[ 1.951585111090909 , 0.000000000000000 , 0.000000000000000 ],
[ 2.263549439090909 , -0.496847294000000 , -0.758561000000000 ],
[ 2.263549439090909 , -0.496847294000000 , 0.758561000000000 ]],
'positions 1.2':[[ -0.956332646 , -0.120638358 , 0.000000000 ],
[ -1.307535174 , 0.769703274 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 2.341902133 , 0.000000000 , 0.000000000 ],
[ 2.653866461 , -0.496847294 , -0.758561000 ],
[ 2.653866461 , -0.496847294 , 0.758561000 ]],
'positions 1.5':[[ -0.956332646 , -0.120638358 , 0.000000000 ],
[ -1.307535174 , 0.769703274 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 2.927377666 , 0.000000000 , 0.000000000 ],
[ 3.239341994 , -0.496847294 , -0.758561000 ],
[ 3.239341994 , -0.496847294 , 0.758561000 ]],
'positions 2.0':[[ -0.956332646 , -0.120638358 , 0.000000000 ],
[ -1.307535174 , 0.769703274 , 0.000000000 ],
[ 0.000000000 , 0.000000000 , 0.000000000 ],
[ 3.903170222 , 0.000000000 , 0.000000000 ],
[ 4.215134550 , -0.496847294 , -0.758561000 ],
[ 4.215134550 , -0.496847294 , 0.758561000 ]]},
# --- s26 ---#
'Methanol_dimer': {
'description': "1 h-bond, OH-O, S26",
'name': "Methanol_dimer",
's26_number': "23",
'interaction energy MP2':-0.1947,
'interaction energy CC':-0.2472,
'symbols': 'COHHHHCOHHHH',
'magmoms': None,
# Optimisation level: MP2/cc-pVTZ
'positions':[[ -2.114335, -0.445120, 0.221169],
[ -1.298032, 0.687432, -0.091609],
[ -1.514720, -1.087407, 0.858397],
[ -2.389026, -0.999598, -0.675819],
[ -3.014036, -0.146131, 0.758353],
[ -1.779011, 1.249219, -0.706289],
[ 2.245711, 0.159561, 0.329180],
[ 1.285289, -0.472004, -0.501635],
[ 3.156806, -0.431037, 0.275178],
[ 1.921474, 0.200114, 1.371809],
[ 2.472512, 1.174527, -0.005695],
[ 0.459691, 0.030236, -0.432082]]},
'Methanol-formaldehyde_complex': {
'description': "1 h-bond, OH-O, S26",
's26_number': "24",
'name': "Methanol-formaldehyde_complex",
'interaction energy MP2':-0.1375,
'interaction energy CC':-0.2303,
'symbols': 'COHHHHCOHH',
'magmoms': None,
# Optimisation level: MP2/cc-pVTZ
'positions':[[ 1.4073776162, 1.0401758064, 2.0396751091],
[ 0.9349167370, 0.2900025037, 0.9338944612],
[ 2.1022348002, 0.4092302046, 2.5857336738],
[ 0.6031517696, 1.3305232490, 2.7201012084],
[ 1.9382206717, 1.9424443037, 1.7274684180],
[ 0.2386426835, 0.8096239461, 0.5150020113],
[ -2.0809868810, -0.1309834084, 0.2601720974],
[ -1.6206107677, 0.9480216819, -0.1003790153],
[ -3.1316901290, -0.3840062180, 0.0820343467],
[ -1.4275985002, -0.8637260692, 0.7543476894]]},
'Methyl_amide_dimer_alpha': {
'description': "1 h-bond, NH-O, S26",
's26_number': "25",
'name': "Methyl_amide_dimer_alpha",
'interaction energy MP2':-0.2068,
'interaction energy CC':-0.2901,
'symbols': 'CCOHHHNHHCCOHHHNHH',
'magmoms': None,
# Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized)
'positions':[[ 5.575000, 7.306000, -12.014000],
[ 4.318000, 8.065000, -12.345000],
[ 4.212000, 9.236000, -11.986000],
[ 6.072000, 7.809000, -11.186000],
[ 6.246000, 7.323000, -12.882000],
[ 5.392000, 6.256000, -11.755000],
[ 3.378000, 7.446000, -13.058000],
[ 3.468000, 6.488000, -13.367000],
[ 2.561000, 7.968000, -13.350000],
[ 0.768000, 8.395000, -9.9890000],
[ 1.666000, 9.133000, -8.9870000],
[ 1.355000, 9.267000, -7.8060000],
[ -0.014000, 9.085000, -10.326000],
[ 0.289000, 7.561000, -9.4730000],
[ 1.315000, 8.032000, -10.865000],
[ 2.798000, 9.666000, -9.4430000],
[ 3.139000, 9.599000, -10.401000],
[ 3.350000, 10.195000, -8.779000]]},
'Methyl_amide_dimer_beta': {
'description': "1 h-bond, NH-O, S26",
'name': "Methyl_amide_dimer_beta",
's26_number': "26",
'interaction energy MP2':-0.2342,
'interaction energy CC':-0.3317,
'symbols': 'CCOHHHNHHCCOHHHNHH',
'magmoms': None,
# Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized)
'positions':[[ 0.300000, -7.945000, -4.8440000],
[ -1.133000, -7.581000, -4.4840000],
[ -1.612000, -7.787000, -3.3770000],
[ 0.650000, -7.434000, -5.7440000],
[ 0.351000, -9.028000, -5.0100000],
[ 0.952000, -7.712000, -3.9990000],
[ -1.811000, -7.075000, -5.4730000],
[ -2.781000, -6.832000, -5.3080000],
[ -1.403000, -6.863000, -6.3820000],
[ -0.931000, -6.425000, -10.105000],
[ 0.041000, -6.447000, -8.9820000],
[ -0.356000, -6.488000, -7.8210000],
[ -0.492000, -6.635000, -11.086000],
[ -1.398000, -5.434000, -10.143000],
[ -1.724000, -7.150000, -9.9060000],
[ 1.318000, -6.364000, -9.3020000],
[ 1.636000, -6.336000, -10.260000],
[ 2.015000, -6.339000, -8.5670000]]},
}
def create_s22_system(name, dist=None, **kwargs):
"""Create S22/S26/s22x5 system.
"""
s22_,s22x5_,s22_name,dist = identify_s22_sys(name,dist)
if s22_ is True:
d = data[s22_name]
return Atoms(d['symbols'], d['positions'], **kwargs)
elif s22x5_ is True:
d = data[s22_name]
pos = 'positions '+dist
return Atoms(d['symbols'], d[pos], **kwargs)
else:
raise NotImplementedError('s22/s26/s22x5 creation failed')
def identify_s22_sys(name,dist=None):
s22_ = False
s22x5_ = False
if (name in s22 or name in s26) and dist == None:
s22_name = name
s22_ = True
elif name in s22x5 and dist == None:
s22_name, dist = get_s22x5_id(name)
s22x5_ = True
elif name in s22 and dist != None:
dist_ = str(dist)
if dist_ not in ['0.9','1.0','1.2','1.5','2.0']:
raise KeyError('Bad s22x5 distance specified: %s' % dist_)
else:
s22_name = name
dist = dist_
s22x5_ = True
if s22_ is False and s22x5_ is False:
raise KeyError('s22 combination %s %s not in database' %(name,str(dist)))
return s22_, s22x5_, s22_name, dist
def get_s22x5_id(name):
"""Get main name and relative separation distance of an S22x5 system.
"""
s22_name = name[:-4]
dist = name[-3:]
return s22_name, dist
def get_s22_number(name,dist=None):
"""Returns the S22/S26 database number of a system as a string.
"""
s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
return data[s22_name]['s26_number']
def get_interaction_energy_cc(name,dist=None):
"""Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV.
"""
s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
return data[s22_name]['interaction energy CC']
def get_interaction_energy_s22(name,dist=None):
"""Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV.
"""
s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
e = get_interaction_energy_cc(s22_name)
return e
def get_interaction_energy_s22x5(name, dist=None, correct_offset=True):
"""Returns the S22x5 CCSD(T)/CBS CP interaction energy in eV.
"""
s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
if dist_ == '0.9':
i = 0
elif dist_ == '1.0':
i = 1
elif dist_ == '1.2':
i = 2
elif dist_ == '1.5':
i = 3
elif dist_ == '2.0':
i = 4
else:
raise KeyError('error, mate!')
e = data[s22_name]['interaction energies s22x5'][i]
if correct_offset == True:
e *= data[s22_name]['interaction energy CC']/data[s22_name]['interaction energies s22x5'][1]
return e
def get_name(name,dist=None):
"""Returns the database name of an s22 system
"""
s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
if s22x5_ is True:
raise KeyError('System may not be in s22x5')
return data[name]['name']
def get_number_of_dimer_atoms(name,dist=None):
"""Returns the number of atoms in each s22 dimer as a list; [x,y].
"""
s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
return data[s22_name]['dimer atoms']
def get_s22x5_distance(name, dist=None):
"""Returns the relative intermolecular distance in angstroms.
Values are in Angstrom and are relative to the original s22 distance.
"""
s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
if s22_ is True:
raise KeyError('System must be in s22x5')
else:
x00 = data[s22_name]['positions 1.0'][0][0]
x01 = data[s22_name]['positions 1.0'][-1][0]
x10 = data[s22_name]['positions '+dist_][0][0]
x11 = data[s22_name]['positions '+dist_][-1][0]
d0 = x01 - x00
d1 = x11 - x10
return d1-d0
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