/usr/share/psi/databases/RGC10.py is in psi4-data 1:0.3-5.
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#@BEGIN LICENSE
#
# PSI4: an ab initio quantum chemistry software package
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License along
# with this program; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
#@END LICENSE
#
"""
| Database (Sherrill) of interaction energies for dissociation curves of rare-gas biatomic complexes.
| Geometries and reference interaction energies from Tang et al. JCP 118 4976 (2003).
- **cp** ``'off'`` || ``'on'``
- **rlxd** ``'off'``
- **subset**
- ``'small'``
- ``'large'``
- ``'equilibrium'``
- ``'HeHe'`` 18-point dissociation curve for helium dimer
- ``'HeNe'`` 18-point dissociation curve for helium-neon complex
- ``'HeAr'`` 18-point dissociation curve for helium-argon complex
- ``'HeKr'`` 18-point dissociation curve for helium-krypton complex
- ``'NeNe'`` 18-point dissociation curve for neon dimer
- ``'NeAr'`` 18-point dissociation curve for neon-argon complex
- ``'NeKr'`` 18-point dissociation curve for neon-krypton complex
- ``'ArAr'`` 18-point dissociation curve for argon dimer
- ``'ArKr'`` 18-point dissociation curve for argon-krypton complex
- ``'KrKr'`` 18-point dissociation curve for krypton dimer
"""
import re
import qcdb
# <<< RGC10 Database Module >>>
dbse = 'RGC1'
# <<< Database Members >>>
HeHe = []
HeNe = []
HeAr = []
HeKr = []
NeNe = []
NeAr = []
NeKr = []
ArAr = []
ArKr = []
KrKr = []
dist = [0.85, 0.9, 0.95, 0.975, 1.0, 1.025, 1.05, 1.1, 1.15,
1.2, 1.3, 1.4, 1.5, 1.6, 1.7, 1.8, 2.0, 2.2]
for d in dist:
HeHe.append('HeHe-' + str(d))
HeNe.append('HeNe-' + str(d))
HeAr.append('HeAr-' + str(d))
HeKr.append('HeKr-' + str(d))
NeNe.append('NeNe-' + str(d))
NeAr.append('NeAr-' + str(d))
NeKr.append('NeKr-' + str(d))
ArAr.append('ArAr-' + str(d))
ArKr.append('ArKr-' + str(d))
KrKr.append('KrKr-' + str(d))
temp = [HeHe, HeNe, HeAr, HeKr, NeNe, NeAr, NeKr, ArAr, ArKr, KrKr]
HRXN = sum(temp, [])
HRXN_SM = ['NeNe-1.0', 'NeNe-1.1', 'NeAr-0.85']
HRXN_LG = ['KrKr-0.85']
HRXN_EQ = ['HeHe-1.0', 'HeNe-1.0', 'HeAr-1.0', 'HeKr-1.0', 'NeNe-1.0',
'NeAr-1.0', 'NeKr-1.0', 'ArAr-1.0', 'ArKr-1.0', 'KrKr-1.0']
Req = {}
Req['HeHe'] = 2.98
Req['HeNe'] = 3.05
Req['HeAr'] = 3.50
Req['HeKr'] = 3.70
Req['NeNe'] = 3.09
Req['NeAr'] = 3.48
Req['NeKr'] = 3.65
Req['ArAr'] = 3.75
Req['ArKr'] = 3.89
Req['KrKr'] = 4.01
# <<< Chemical Systems Involved >>>
RXNM = {} # reaction matrix of reagent contributions per reaction
ACTV = {} # order of active reagents per reaction
ACTV_CP = {} # order of active reagents per counterpoise-corrected reaction
ACTV_SA = {} # order of active reagents for non-supramolecular calculations
for rxn in HRXN:
if rxn in HeHe:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -2,
'%s-He-mono-unCP' % (dbse) : -2 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-He-mono-unCP' % (dbse) ]
elif rxn in HeNe:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-He-mono-unCP' % (dbse) : -1,
'%s-Ne-mono-unCP' % (dbse) : -1 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-He-mono-unCP' % (dbse),
'%s-Ne-mono-unCP' % (dbse) ]
elif rxn in HeAr:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-He-mono-unCP' % (dbse) : -1,
'%s-Ar-mono-unCP' % (dbse) : -1 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-He-mono-unCP' % (dbse),
'%s-Ar-mono-unCP' % (dbse) ]
elif rxn in HeKr:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-He-mono-unCP' % (dbse) : -1,
'%s-Kr-mono-unCP' % (dbse) : -1 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-He-mono-unCP' % (dbse),
'%s-Kr-mono-unCP' % (dbse) ]
elif rxn in NeNe:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -2,
'%s-Ne-mono-unCP' % (dbse) : -2 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Ne-mono-unCP' % (dbse) ]
elif rxn in NeAr:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-Ne-mono-unCP' % (dbse) : -1,
'%s-Ar-mono-unCP' % (dbse) : -1 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Ne-mono-unCP' % (dbse),
'%s-Ar-mono-unCP' % (dbse) ]
elif rxn in NeKr:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-Ne-mono-unCP' % (dbse) : -1,
'%s-Kr-mono-unCP' % (dbse) : -1 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Ne-mono-unCP' % (dbse),
'%s-Kr-mono-unCP' % (dbse) ]
elif rxn in ArAr:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -2,
'%s-Ar-mono-unCP' % (dbse) : -2 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Ar-mono-unCP' % (dbse) ]
elif rxn in ArKr:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-Ar-mono-unCP' % (dbse) : -1,
'%s-Kr-mono-unCP' % (dbse) : -1 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Ar-mono-unCP' % (dbse),
'%s-Kr-mono-unCP' % (dbse) ]
elif rxn in KrKr:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -2,
'%s-Kr-mono-unCP' % (dbse) : -2 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Kr-mono-unCP' % (dbse) ]
# <<< Reference Values >>>
BIND = {}
BIND['%s-HeHe-0.85' % (dbse)] = 0.03759
BIND['%s-HeHe-0.9' % (dbse)] = -0.00449
BIND['%s-HeHe-0.95' % (dbse)] = -0.01905
BIND['%s-HeHe-0.975' % (dbse)] = -0.02135
BIND['%s-HeHe-1.0' % (dbse)] = -0.02188 # HeHe minimum
BIND['%s-HeHe-1.025' % (dbse)] = -0.02133
BIND['%s-HeHe-1.05' % (dbse)] = -0.02017
BIND['%s-HeHe-1.1' % (dbse)] = -0.01708
BIND['%s-HeHe-1.15' % (dbse)] = -0.01392
BIND['%s-HeHe-1.2' % (dbse)] = -0.01113
BIND['%s-HeHe-1.3' % (dbse)] = -0.00702
BIND['%s-HeHe-1.4' % (dbse)] = -0.00447
BIND['%s-HeHe-1.5' % (dbse)] = -0.00291
BIND['%s-HeHe-1.6' % (dbse)] = -0.00195
BIND['%s-HeHe-1.7' % (dbse)] = -0.00133
BIND['%s-HeHe-1.8' % (dbse)] = -0.00093
BIND['%s-HeHe-2.0' % (dbse)] = -0.00049
BIND['%s-HeHe-2.2' % (dbse)] = -0.00027
BIND['%s-HeNe-0.85' % (dbse)] = 0.08105
BIND['%s-HeNe-0.9' % (dbse)] = -0.00535
BIND['%s-HeNe-0.95' % (dbse)] = -0.03530
BIND['%s-HeNe-0.975' % (dbse)] = -0.04012
BIND['%s-HeNe-1.0' % (dbse)] = -0.04136 # HeNe minimum
BIND['%s-HeNe-1.025' % (dbse)] = -0.04043
BIND['%s-HeNe-1.05' % (dbse)] = -0.03825
BIND['%s-HeNe-1.1' % (dbse)] = -0.03236
BIND['%s-HeNe-1.15' % (dbse)] = -0.02629
BIND['%s-HeNe-1.2' % (dbse)] = -0.02097
BIND['%s-HeNe-1.3' % (dbse)] = -0.01315
BIND['%s-HeNe-1.4' % (dbse)] = -0.00832
BIND['%s-HeNe-1.5' % (dbse)] = -0.00540
BIND['%s-HeNe-1.6' % (dbse)] = -0.00359
BIND['%s-HeNe-1.7' % (dbse)] = -0.00246
BIND['%s-HeNe-1.8' % (dbse)] = -0.00172
BIND['%s-HeNe-2.0' % (dbse)] = -0.00089
BIND['%s-HeNe-2.2' % (dbse)] = -0.00049
BIND['%s-HeAr-0.85' % (dbse)] = 0.11196
BIND['%s-HeAr-0.9' % (dbse)] = -0.00862
BIND['%s-HeAr-0.95' % (dbse)] = -0.05048
BIND['%s-HeAr-0.975' % (dbse)] = -0.05720
BIND['%s-HeAr-1.0' % (dbse)] = -0.05889 # HeAr minimum
BIND['%s-HeAr-1.025' % (dbse)] = -0.05752
BIND['%s-HeAr-1.05' % (dbse)] = -0.05440
BIND['%s-HeAr-1.1' % (dbse)] = -0.04600
BIND['%s-HeAr-1.15' % (dbse)] = -0.03735
BIND['%s-HeAr-1.2' % (dbse)] = -0.02977
BIND['%s-HeAr-1.3' % (dbse)] = -0.01862
BIND['%s-HeAr-1.4' % (dbse)] = -0.01176
BIND['%s-HeAr-1.5' % (dbse)] = -0.00760
BIND['%s-HeAr-1.6' % (dbse)] = -0.00505
BIND['%s-HeAr-1.7' % (dbse)] = -0.00344
BIND['%s-HeAr-1.8' % (dbse)] = -0.00240
BIND['%s-HeAr-2.0' % (dbse)] = -0.00124
BIND['%s-HeAr-2.2' % (dbse)] = -0.00069
BIND['%s-HeKr-0.85' % (dbse)] = 0.11043
BIND['%s-HeKr-0.9' % (dbse)] = -0.01063
BIND['%s-HeKr-0.95' % (dbse)] = -0.05251
BIND['%s-HeKr-0.975' % (dbse)] = -0.05914
BIND['%s-HeKr-1.0' % (dbse)] = -0.06071 # HeKr minimum
BIND['%s-HeKr-1.025' % (dbse)] = -0.05919
BIND['%s-HeKr-1.05' % (dbse)] = -0.05592
BIND['%s-HeKr-1.1' % (dbse)] = -0.04721
BIND['%s-HeKr-1.15' % (dbse)] = -0.03830
BIND['%s-HeKr-1.2' % (dbse)] = -0.03050
BIND['%s-HeKr-1.3' % (dbse)] = -0.01904
BIND['%s-HeKr-1.4' % (dbse)] = -0.01201
BIND['%s-HeKr-1.5' % (dbse)] = -0.00775
BIND['%s-HeKr-1.6' % (dbse)] = -0.00514
BIND['%s-HeKr-1.7' % (dbse)] = -0.00350
BIND['%s-HeKr-1.8' % (dbse)] = -0.00244
BIND['%s-HeKr-2.0' % (dbse)] = -0.00126
BIND['%s-HeKr-2.2' % (dbse)] = -0.00070
BIND['%s-NeNe-0.85' % (dbse)] = 0.16931
BIND['%s-NeNe-0.9' % (dbse)] = -0.00949
BIND['%s-NeNe-0.95' % (dbse)] = -0.07154
BIND['%s-NeNe-0.975' % (dbse)] = -0.08158
BIND['%s-NeNe-1.0' % (dbse)] = -0.08420 # NeNe minimum
BIND['%s-NeNe-1.025' % (dbse)] = -0.08233
BIND['%s-NeNe-1.05' % (dbse)] = -0.07789
BIND['%s-NeNe-1.1' % (dbse)] = -0.06582
BIND['%s-NeNe-1.15' % (dbse)] = -0.05340
BIND['%s-NeNe-1.2' % (dbse)] = -0.04251
BIND['%s-NeNe-1.3' % (dbse)] = -0.02653
BIND['%s-NeNe-1.4' % (dbse)] = -0.01673
BIND['%s-NeNe-1.5' % (dbse)] = -0.01081
BIND['%s-NeNe-1.6' % (dbse)] = -0.00718
BIND['%s-NeNe-1.7' % (dbse)] = -0.00489
BIND['%s-NeNe-1.8' % (dbse)] = -0.00341
BIND['%s-NeNe-2.0' % (dbse)] = -0.00176
BIND['%s-NeNe-2.2' % (dbse)] = -0.00098
BIND['%s-NeAr-0.85' % (dbse)] = 0.26334
BIND['%s-NeAr-0.9' % (dbse)] = -0.01713
BIND['%s-NeAr-0.95' % (dbse)] = -0.11367
BIND['%s-NeAr-0.975' % (dbse)] = -0.12900
BIND['%s-NeAr-1.0' % (dbse)] = -0.13273 # NeAr minimum
BIND['%s-NeAr-1.025' % (dbse)] = -0.12947
BIND['%s-NeAr-1.05' % (dbse)] = -0.12224
BIND['%s-NeAr-1.1' % (dbse)] = -0.10295
BIND['%s-NeAr-1.15' % (dbse)] = -0.08326
BIND['%s-NeAr-1.2' % (dbse)] = -0.06610
BIND['%s-NeAr-1.3' % (dbse)] = -0.04105
BIND['%s-NeAr-1.4' % (dbse)] = -0.02577
BIND['%s-NeAr-1.5' % (dbse)] = -0.01659
BIND['%s-NeAr-1.6' % (dbse)] = -0.01098
BIND['%s-NeAr-1.7' % (dbse)] = -0.00746
BIND['%s-NeAr-1.8' % (dbse)] = -0.00519
BIND['%s-NeAr-2.0' % (dbse)] = -0.00267
BIND['%s-NeAr-2.2' % (dbse)] = -0.00148
BIND['%s-NeKr-0.85' % (dbse)] = 0.26707
BIND['%s-NeKr-0.9' % (dbse)] = -0.02063
BIND['%s-NeKr-0.95' % (dbse)] = -0.12057
BIND['%s-NeKr-0.975' % (dbse)] = -0.13659
BIND['%s-NeKr-1.0' % (dbse)] = -0.14056 # NeKr minimum
BIND['%s-NeKr-1.025' % (dbse)] = -0.13722
BIND['%s-NeKr-1.05' % (dbse)] = -0.12969
BIND['%s-NeKr-1.1' % (dbse)] = -0.10946
BIND['%s-NeKr-1.15' % (dbse)] = -0.08868
BIND['%s-NeKr-1.2' % (dbse)] = -0.07049
BIND['%s-NeKr-1.3' % (dbse)] = -0.04382
BIND['%s-NeKr-1.4' % (dbse)] = -0.02751
BIND['%s-NeKr-1.5' % (dbse)] = -0.01769
BIND['%s-NeKr-1.6' % (dbse)] = -0.01169
BIND['%s-NeKr-1.7' % (dbse)] = -0.00793
BIND['%s-NeKr-1.8' % (dbse)] = -0.00551
BIND['%s-NeKr-2.0' % (dbse)] = -0.00284
BIND['%s-NeKr-2.2' % (dbse)] = -0.00156
BIND['%s-ArAr-0.85' % (dbse)] = 0.63637
BIND['%s-ArAr-0.9' % (dbse)] = -0.01138
BIND['%s-ArAr-0.95' % (dbse)] = -0.23729
BIND['%s-ArAr-0.975' % (dbse)] = -0.27458
BIND['%s-ArAr-1.0' % (dbse)] = -0.28517 # ArAr minimum
BIND['%s-ArAr-1.025' % (dbse)] = -0.27957
BIND['%s-ArAr-1.05' % (dbse)] = -0.26471
BIND['%s-ArAr-1.1' % (dbse)] = -0.22350
BIND['%s-ArAr-1.15' % (dbse)] = -0.18080
BIND['%s-ArAr-1.2' % (dbse)] = -0.14343
BIND['%s-ArAr-1.3' % (dbse)] = -0.08883
BIND['%s-ArAr-1.4' % (dbse)] = -0.05560
BIND['%s-ArAr-1.5' % (dbse)] = -0.03568
BIND['%s-ArAr-1.6' % (dbse)] = -0.02355
BIND['%s-ArAr-1.7' % (dbse)] = -0.01596
BIND['%s-ArAr-1.8' % (dbse)] = -0.01109
BIND['%s-ArAr-2.0' % (dbse)] = -0.00570
BIND['%s-ArAr-2.2' % (dbse)] = -0.00314
BIND['%s-ArKr-0.85' % (dbse)] = 0.69499
BIND['%s-ArKr-0.9' % (dbse)] = -0.02873
BIND['%s-ArKr-0.95' % (dbse)] = -0.28040
BIND['%s-ArKr-0.975' % (dbse)] = -0.32132
BIND['%s-ArKr-1.0' % (dbse)] = -0.33222 # ArKr minimum
BIND['%s-ArKr-1.025' % (dbse)] = -0.32494
BIND['%s-ArKr-1.05' % (dbse)] = -0.30726
BIND['%s-ArKr-1.1' % (dbse)] = -0.25907
BIND['%s-ArKr-1.15' % (dbse)] = -0.20945
BIND['%s-ArKr-1.2' % (dbse)] = -0.16607
BIND['%s-ArKr-1.3' % (dbse)] = -0.10275
BIND['%s-ArKr-1.4' % (dbse)] = -0.06422
BIND['%s-ArKr-1.5' % (dbse)] = -0.04115
BIND['%s-ArKr-1.6' % (dbse)] = -0.02711
BIND['%s-ArKr-1.7' % (dbse)] = -0.01836
BIND['%s-ArKr-1.8' % (dbse)] = -0.01274
BIND['%s-ArKr-2.0' % (dbse)] = -0.00653
BIND['%s-ArKr-2.2' % (dbse)] = -0.00359
BIND['%s-KrKr-0.85' % (dbse)] = 0.81252
BIND['%s-KrKr-0.9' % (dbse)] = -0.04237
BIND['%s-KrKr-0.95' % (dbse)] = -0.34024
BIND['%s-KrKr-0.975' % (dbse)] = -0.38858
BIND['%s-KrKr-1.0' % (dbse)] = -0.40124 # KrKr minimum
BIND['%s-KrKr-1.025' % (dbse)] = -0.39225
BIND['%s-KrKr-1.05' % (dbse)] = -0.37085
BIND['%s-KrKr-1.1' % (dbse)] = -0.31271
BIND['%s-KrKr-1.15' % (dbse)] = -0.25283
BIND['%s-KrKr-1.2' % (dbse)] = -0.20046
BIND['%s-KrKr-1.3' % (dbse)] = -0.12394
BIND['%s-KrKr-1.4' % (dbse)] = -0.07736
BIND['%s-KrKr-1.5' % (dbse)] = -0.04949
BIND['%s-KrKr-1.6' % (dbse)] = -0.03256
BIND['%s-KrKr-1.7' % (dbse)] = -0.02201
BIND['%s-KrKr-1.8' % (dbse)] = -0.01525
BIND['%s-KrKr-2.0' % (dbse)] = -0.00781
BIND['%s-KrKr-2.2' % (dbse)] = -0.00429
# <<< Comment Lines >>>
TAGL = {}
rxnpattern = re.compile(r'^(.+)-(.+)$')
for item in HeHe:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Helium Dimer at %s Req' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Helium Dimer at %s Req' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Helium from Helium Dimer at %s Req' % (molname.group(2))
for item in HeNe:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Helium-Neon Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Helium-Neon Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Helium from Helium-Neon Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Neon from Helium-Neon Complex at %s Req' % (molname.group(2))
for item in HeAr:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Helium-Argon Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Helium-Argon Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Helium from Helium-Argon Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Argon from Helium-Argon Complex at %s Req' % (molname.group(2))
for item in HeKr:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Helium-Krypton Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Helium-Krypton Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Helium from Helium-Krypton Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Krypton from Helium-Krypton Complex at %s Req' % (molname.group(2))
for item in NeNe:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Neon Dimer at %s Req' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Neon Dimer at %s Req' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Neon from Neon Dimer at %s Req' % (molname.group(2))
for item in NeAr:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Neon-Argon Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Neon-Argon Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Neon from Neon-Argon Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Argon from Neon-Argon Complex at %s Req' % (molname.group(2))
for item in NeKr:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Neon-Krypton Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Neon-Krypton Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Neon from Neon-Krypton Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Krypton from Neon-Krypton Complex at %s Req' % (molname.group(2))
for item in ArAr:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Argon Dimer at %s Req' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Argon Dimer at %s Req' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Argon from Argon Dimer at %s Req' % (molname.group(2))
for item in ArKr:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Argon-Krypton Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Argon-Krypton Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Argon from Argon-Krypton Complex at %s Req' % (molname.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Krypton from Argon-Krypton Complex at %s Req' % (molname.group(2))
for item in KrKr:
molname = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Krypton Dimer at %s Req' % (molname.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Krypton Dimer at %s Req' % (molname.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Krypton from Krypton Dimer at %s Req' % (molname.group(2))
TAGL['%s-He-mono-unCP' % (dbse)] = 'Helium Atom'
TAGL['%s-Ne-mono-unCP' % (dbse)] = 'Neon Atom'
TAGL['%s-Ar-mono-unCP' % (dbse)] = 'Argon Atom'
TAGL['%s-Kr-mono-unCP' % (dbse)] = 'Krypton Atom'
#<<< Geometry Specification Strings >>>
GEOS = {}
rxnpattern2 = re.compile(r'^(..)(..)-(.+)$')
for rxn in HRXN:
molname = rxnpattern2.match(rxn)
m1 = molname.group(1)
m2 = molname.group(2)
dm = m1 + m2
Rscal = molname.group(3)
Rval = float(Rscal) * Req[dm]
GEOS['%s-%s-%s-%s' % (dbse, dm, Rscal, 'dimer')] = qcdb.Molecule("""
0 1
%(m1)s 0.0 0.0 0.0
--
0 1
%(m2)s 0.0 0.0 R
R = %(Rval)s
units angstrom
""" % vars())
for item in ['He', 'Ne', 'Ar', 'Kr']:
GEOS['%s-%s-%s' % (dbse, item, 'mono-unCP')] = qcdb.Molecule("""
0 1
%(item)s 0.0 0.0 0.0
units angstrom
""" % vars())
# <<< Derived Geometry Strings >>>
for rxn in HRXN:
GEOS['%s-%s-monoA-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(1, 2)
GEOS['%s-%s-monoB-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(2, 1)
#########################################################################
# <<< Supplementary Quantum Chemical Results >>>
DATA = {}
DATA['NUCLEAR REPULSION ENERGY'] = {}
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.85-dimer' ] = 0.83565292
DATA['NUCLEAR REPULSION ENERGY']['RGC1-He-mono-unCP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.9-dimer' ] = 0.78922775
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.95-dimer' ] = 0.74768945
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.975-dimer' ] = 0.72851793
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.0-dimer' ] = 0.71030498
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.025-dimer' ] = 0.69298047
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.05-dimer' ] = 0.67648093
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.1-dimer' ] = 0.64573180
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.15-dimer' ] = 0.61765650
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.2-dimer' ] = 0.59192081
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.3-dimer' ] = 0.54638844
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.4-dimer' ] = 0.50736070
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.5-dimer' ] = 0.47353665
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.6-dimer' ] = 0.44394061
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.7-dimer' ] = 0.41782646
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.8-dimer' ] = 0.39461388
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-2.0-dimer' ] = 0.35515249
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-2.2-dimer' ] = 0.32286590
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.85-dimer' ] = 4.08236998
DATA['NUCLEAR REPULSION ENERGY']['RGC1-Ne-mono-unCP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.9-dimer' ] = 3.85557165
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.95-dimer' ] = 3.65264682
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.975-dimer' ] = 3.55898921
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.0-dimer' ] = 3.47001448
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.025-dimer' ] = 3.38537998
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.05-dimer' ] = 3.30477570
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.1-dimer' ] = 3.15455862
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.15-dimer' ] = 3.01740390
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.2-dimer' ] = 2.89167874
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.3-dimer' ] = 2.66924191
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.4-dimer' ] = 2.47858177
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.5-dimer' ] = 2.31334299
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.6-dimer' ] = 2.16875905
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.7-dimer' ] = 2.04118499
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.8-dimer' ] = 1.92778582
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-2.0-dimer' ] = 1.73500724
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-2.2-dimer' ] = 1.57727931
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.85-dimer' ] = 6.40348891
DATA['NUCLEAR REPULSION ENERGY']['RGC1-Ar-mono-unCP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.9-dimer' ] = 6.04773953
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.95-dimer' ] = 5.72943745
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.975-dimer' ] = 5.58252879
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.0-dimer' ] = 5.44296557
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.025-dimer' ] = 5.31021032
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.05-dimer' ] = 5.18377674
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.1-dimer' ] = 4.94815052
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.15-dimer' ] = 4.73301354
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.2-dimer' ] = 4.53580465
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.3-dimer' ] = 4.18689660
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.4-dimer' ] = 3.88783255
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.5-dimer' ] = 3.62864372
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.6-dimer' ] = 3.40185348
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.7-dimer' ] = 3.20174446
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.8-dimer' ] = 3.02386976
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-2.0-dimer' ] = 2.72148279
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-2.2-dimer' ] = 2.47407526
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.85-dimer' ] = 12.11470875
DATA['NUCLEAR REPULSION ENERGY']['RGC1-Kr-mono-unCP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.9-dimer' ] = 11.44166937
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.95-dimer' ] = 10.83947625
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.975-dimer' ] = 10.56154096
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.0-dimer' ] = 10.29750244
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.025-dimer' ] = 10.04634384
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.05-dimer' ] = 9.80714518
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.1-dimer' ] = 9.36136585
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.15-dimer' ] = 8.95434995
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.2-dimer' ] = 8.58125203
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.3-dimer' ] = 7.92115572
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.4-dimer' ] = 7.35535888
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.5-dimer' ] = 6.86500162
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.6-dimer' ] = 6.43593902
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.7-dimer' ] = 6.05735437
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.8-dimer' ] = 5.72083469
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-2.0-dimer' ] = 5.14875122
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-2.2-dimer' ] = 4.68068293
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.85-dimer' ] = 20.14761883
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.9-dimer' ] = 19.02830667
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.95-dimer' ] = 18.02681685
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.975-dimer' ] = 17.56459078
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.0-dimer' ] = 17.12547601
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.025-dimer' ] = 16.70778147
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.05-dimer' ] = 16.30997715
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.1-dimer' ] = 15.56861455
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.15-dimer' ] = 14.89171827
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.2-dimer' ] = 14.27123001
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.3-dimer' ] = 13.17344308
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.4-dimer' ] = 12.23248286
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.5-dimer' ] = 11.41698400
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.6-dimer' ] = 10.70342250
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.7-dimer' ] = 10.07380942
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.8-dimer' ] = 9.51415334
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-2.0-dimer' ] = 8.56273800
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-2.2-dimer' ] = 7.78430728
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.85-dimer' ] = 32.20145286
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.9-dimer' ] = 30.41248325
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.95-dimer' ] = 28.81182624
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.975-dimer' ] = 28.07306146
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.0-dimer' ] = 27.37123493
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.025-dimer' ] = 26.70364383
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.05-dimer' ] = 26.06784279
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.1-dimer' ] = 24.88294084
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.15-dimer' ] = 23.80107385
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.2-dimer' ] = 22.80936244
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.3-dimer' ] = 21.05479610
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.4-dimer' ] = 19.55088209
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.5-dimer' ] = 18.24748995
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.6-dimer' ] = 17.10702183
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.7-dimer' ] = 16.10072643
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.8-dimer' ] = 15.20624163
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-2.0-dimer' ] = 13.68561746
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-2.2-dimer' ] = 12.44147042
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.85-dimer' ] = 61.40331832
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.9-dimer' ] = 57.99202286
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.95-dimer' ] = 54.93981113
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.975-dimer' ] = 53.53109802
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.0-dimer' ] = 52.19282057
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.025-dimer' ] = 50.91982495
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.05-dimer' ] = 49.70744817
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.1-dimer' ] = 47.44801870
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.15-dimer' ] = 45.38506137
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.2-dimer' ] = 43.49401714
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.3-dimer' ] = 40.14832352
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.4-dimer' ] = 37.28058612
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.5-dimer' ] = 34.79521372
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.6-dimer' ] = 32.62051286
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.7-dimer' ] = 30.70165916
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.8-dimer' ] = 28.99601143
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-2.0-dimer' ] = 26.09641029
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-2.2-dimer' ] = 23.72400935
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.85-dimer' ] = 53.78930685
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.9-dimer' ] = 50.80101202
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.95-dimer' ] = 48.12727455
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.975-dimer' ] = 46.89324187
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.0-dimer' ] = 45.72091082
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.025-dimer' ] = 44.60576666
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.05-dimer' ] = 43.54372459
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.1-dimer' ] = 41.56446438
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.15-dimer' ] = 39.75731376
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.2-dimer' ] = 38.10075902
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.3-dimer' ] = 35.16993140
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.4-dimer' ] = 32.65779344
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.5-dimer' ] = 30.48060721
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.6-dimer' ] = 28.57556926
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.7-dimer' ] = 26.89465342
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.8-dimer' ] = 25.40050601
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-2.0-dimer' ] = 22.86045541
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-2.2-dimer' ] = 20.78223219
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.85-dimer' ] = 103.70688981
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.9-dimer' ] = 97.94539593
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.95-dimer' ] = 92.79037510
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.975-dimer' ] = 90.41113471
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.0-dimer' ] = 88.15085634
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.025-dimer' ] = 86.00083545
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.05-dimer' ] = 83.95319652
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.1-dimer' ] = 80.13714213
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.15-dimer' ] = 76.65291856
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.2-dimer' ] = 73.45904695
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.3-dimer' ] = 67.80835103
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.4-dimer' ] = 62.96489739
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.5-dimer' ] = 58.76723756
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.6-dimer' ] = 55.09428521
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.7-dimer' ] = 51.85344491
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.8-dimer' ] = 48.97269797
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-2.0-dimer' ] = 44.07542817
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-2.2-dimer' ] = 40.06857106
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.85-dimer' ] = 201.20688348
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.9-dimer' ] = 190.02872328
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.95-dimer' ] = 180.02721153
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.975-dimer' ] = 175.41112919
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.0-dimer' ] = 171.02585096
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.025-dimer' ] = 166.85448874
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.05-dimer' ] = 162.88176282
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.1-dimer' ] = 155.47804632
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.15-dimer' ] = 148.71813127
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.2-dimer' ] = 142.52154246
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.3-dimer' ] = 131.55834689
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.4-dimer' ] = 122.16132211
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.5-dimer' ] = 114.01723397
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.6-dimer' ] = 106.89115685
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.7-dimer' ] = 100.60344174
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.8-dimer' ] = 95.01436164
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-2.0-dimer' ] = 85.51292548
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-2.2-dimer' ] = 77.73902316
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.85-dimer' ] = 0.83565292
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.85-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.9-dimer' ] = 0.78922775
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.9-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.95-dimer' ] = 0.74768945
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.95-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.975-dimer' ] = 0.72851793
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-0.975-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.0-dimer' ] = 0.71030498
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.025-dimer' ] = 0.69298047
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.025-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.05-dimer' ] = 0.67648093
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.05-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.1-dimer' ] = 0.64573180
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.1-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.15-dimer' ] = 0.61765650
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.15-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.2-dimer' ] = 0.59192081
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.3-dimer' ] = 0.54638844
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.3-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.4-dimer' ] = 0.50736070
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.4-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.5-dimer' ] = 0.47353665
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.5-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.6-dimer' ] = 0.44394061
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.6-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.7-dimer' ] = 0.41782646
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.7-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.8-dimer' ] = 0.39461388
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-1.8-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-2.0-dimer' ] = 0.35515249
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-2.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-2.2-dimer' ] = 0.32286590
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeHe-2.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.85-dimer' ] = 4.08236998
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.85-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.85-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.9-dimer' ] = 3.85557165
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.9-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.9-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.95-dimer' ] = 3.65264682
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.95-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.95-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.975-dimer' ] = 3.55898921
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.975-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-0.975-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.0-dimer' ] = 3.47001448
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.025-dimer' ] = 3.38537998
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.025-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.025-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.05-dimer' ] = 3.30477570
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.05-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.05-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.1-dimer' ] = 3.15455862
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.1-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.1-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.15-dimer' ] = 3.01740390
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.15-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.15-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.2-dimer' ] = 2.89167874
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.3-dimer' ] = 2.66924191
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.3-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.3-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.4-dimer' ] = 2.47858177
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.4-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.4-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.5-dimer' ] = 2.31334299
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.5-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.5-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.6-dimer' ] = 2.16875905
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.6-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.6-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.7-dimer' ] = 2.04118499
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.7-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.7-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.8-dimer' ] = 1.92778582
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.8-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-1.8-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-2.0-dimer' ] = 1.73500724
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-2.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-2.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-2.2-dimer' ] = 1.57727931
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-2.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeNe-2.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.85-dimer' ] = 6.40348891
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.85-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.85-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.9-dimer' ] = 6.04773953
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.9-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.9-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.95-dimer' ] = 5.72943745
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.95-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.95-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.975-dimer' ] = 5.58252879
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.975-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-0.975-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.0-dimer' ] = 5.44296557
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.025-dimer' ] = 5.31021032
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.025-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.025-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.05-dimer' ] = 5.18377674
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.05-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.05-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.1-dimer' ] = 4.94815052
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.1-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.1-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.15-dimer' ] = 4.73301354
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.15-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.15-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.2-dimer' ] = 4.53580465
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.3-dimer' ] = 4.18689660
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.3-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.3-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.4-dimer' ] = 3.88783255
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.4-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.4-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.5-dimer' ] = 3.62864372
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.5-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.5-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.6-dimer' ] = 3.40185348
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.6-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.6-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.7-dimer' ] = 3.20174446
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.7-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.7-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.8-dimer' ] = 3.02386976
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.8-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-1.8-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-2.0-dimer' ] = 2.72148279
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-2.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-2.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-2.2-dimer' ] = 2.47407526
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-2.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeAr-2.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.85-dimer' ] = 12.11470875
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.85-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.85-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.9-dimer' ] = 11.44166937
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.9-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.9-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.95-dimer' ] = 10.83947625
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.95-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.95-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.975-dimer' ] = 10.56154096
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.975-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-0.975-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.0-dimer' ] = 10.29750244
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.025-dimer' ] = 10.04634384
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.025-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.025-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.05-dimer' ] = 9.80714518
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.05-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.05-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.1-dimer' ] = 9.36136585
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.1-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.1-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.15-dimer' ] = 8.95434995
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.15-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.15-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.2-dimer' ] = 8.58125203
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.3-dimer' ] = 7.92115572
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.3-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.3-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.4-dimer' ] = 7.35535888
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.4-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.4-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.5-dimer' ] = 6.86500162
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.5-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.5-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.6-dimer' ] = 6.43593902
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.6-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.6-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.7-dimer' ] = 6.05735437
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.7-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.7-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.8-dimer' ] = 5.72083469
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.8-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-1.8-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-2.0-dimer' ] = 5.14875122
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-2.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-2.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-2.2-dimer' ] = 4.68068293
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-2.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-HeKr-2.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.85-dimer' ] = 20.14761883
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.85-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.9-dimer' ] = 19.02830667
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.9-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.95-dimer' ] = 18.02681685
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.95-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.975-dimer' ] = 17.56459078
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-0.975-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.0-dimer' ] = 17.12547601
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.025-dimer' ] = 16.70778147
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.025-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.05-dimer' ] = 16.30997715
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.05-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.1-dimer' ] = 15.56861455
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.1-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.15-dimer' ] = 14.89171827
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.15-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.2-dimer' ] = 14.27123001
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.3-dimer' ] = 13.17344308
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.3-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.4-dimer' ] = 12.23248286
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.4-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.5-dimer' ] = 11.41698400
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.5-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.6-dimer' ] = 10.70342250
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.6-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.7-dimer' ] = 10.07380942
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.7-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.8-dimer' ] = 9.51415334
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-1.8-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-2.0-dimer' ] = 8.56273800
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-2.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-2.2-dimer' ] = 7.78430728
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeNe-2.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.85-dimer' ] = 32.20145286
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.85-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.85-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.9-dimer' ] = 30.41248325
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.9-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.9-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.95-dimer' ] = 28.81182624
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.95-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.95-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.975-dimer' ] = 28.07306146
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.975-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-0.975-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.0-dimer' ] = 27.37123493
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.025-dimer' ] = 26.70364383
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.025-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.025-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.05-dimer' ] = 26.06784279
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.05-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.05-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.1-dimer' ] = 24.88294084
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.1-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.1-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.15-dimer' ] = 23.80107385
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.15-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.15-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.2-dimer' ] = 22.80936244
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.3-dimer' ] = 21.05479610
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.3-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.3-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.4-dimer' ] = 19.55088209
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.4-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.4-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.5-dimer' ] = 18.24748995
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.5-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.5-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.6-dimer' ] = 17.10702183
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.6-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.6-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.7-dimer' ] = 16.10072643
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.7-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.7-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.8-dimer' ] = 15.20624163
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.8-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-1.8-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-2.0-dimer' ] = 13.68561746
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-2.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-2.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-2.2-dimer' ] = 12.44147042
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-2.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeAr-2.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.85-dimer' ] = 61.40331832
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.85-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.85-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.9-dimer' ] = 57.99202286
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.9-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.9-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.95-dimer' ] = 54.93981113
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.95-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.95-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.975-dimer' ] = 53.53109802
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.975-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-0.975-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.0-dimer' ] = 52.19282057
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.025-dimer' ] = 50.91982495
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.025-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.025-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.05-dimer' ] = 49.70744817
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.05-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.05-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.1-dimer' ] = 47.44801870
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.1-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.1-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.15-dimer' ] = 45.38506137
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.15-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.15-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.2-dimer' ] = 43.49401714
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.3-dimer' ] = 40.14832352
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.3-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.3-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.4-dimer' ] = 37.28058612
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.4-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.4-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.5-dimer' ] = 34.79521372
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.5-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.5-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.6-dimer' ] = 32.62051286
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.6-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.6-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.7-dimer' ] = 30.70165916
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.7-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.7-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.8-dimer' ] = 28.99601143
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.8-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-1.8-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-2.0-dimer' ] = 26.09641029
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-2.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-2.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-2.2-dimer' ] = 23.72400935
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-2.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-NeKr-2.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.85-dimer' ] = 53.78930685
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.85-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.9-dimer' ] = 50.80101202
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.9-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.95-dimer' ] = 48.12727455
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.95-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.975-dimer' ] = 46.89324187
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-0.975-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.0-dimer' ] = 45.72091082
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.025-dimer' ] = 44.60576666
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.025-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.05-dimer' ] = 43.54372459
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.05-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.1-dimer' ] = 41.56446438
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.1-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.15-dimer' ] = 39.75731376
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.15-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.2-dimer' ] = 38.10075902
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.3-dimer' ] = 35.16993140
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.3-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.4-dimer' ] = 32.65779344
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.4-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.5-dimer' ] = 30.48060721
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.5-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.6-dimer' ] = 28.57556926
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.6-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.7-dimer' ] = 26.89465342
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.7-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.8-dimer' ] = 25.40050601
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-1.8-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-2.0-dimer' ] = 22.86045541
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-2.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-2.2-dimer' ] = 20.78223219
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArAr-2.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.85-dimer' ] = 103.70688981
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.85-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.85-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.9-dimer' ] = 97.94539593
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.9-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.9-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.95-dimer' ] = 92.79037510
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.95-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.95-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.975-dimer' ] = 90.41113471
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.975-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-0.975-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.0-dimer' ] = 88.15085634
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.025-dimer' ] = 86.00083545
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.025-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.025-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.05-dimer' ] = 83.95319652
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.05-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.05-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.1-dimer' ] = 80.13714213
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.1-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.1-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.15-dimer' ] = 76.65291856
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.15-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.15-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.2-dimer' ] = 73.45904695
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.3-dimer' ] = 67.80835103
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.3-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.3-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.4-dimer' ] = 62.96489739
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.4-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.4-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.5-dimer' ] = 58.76723756
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.5-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.5-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.6-dimer' ] = 55.09428521
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.6-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.6-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.7-dimer' ] = 51.85344491
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.7-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.7-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.8-dimer' ] = 48.97269797
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.8-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-1.8-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-2.0-dimer' ] = 44.07542817
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-2.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-2.0-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-2.2-dimer' ] = 40.06857106
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-2.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-ArKr-2.2-monoB-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.85-dimer' ] = 201.20688348
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.85-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.9-dimer' ] = 190.02872328
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.9-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.95-dimer' ] = 180.02721153
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.95-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.975-dimer' ] = 175.41112919
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-0.975-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.0-dimer' ] = 171.02585096
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.025-dimer' ] = 166.85448874
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.025-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.05-dimer' ] = 162.88176282
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.05-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.1-dimer' ] = 155.47804632
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.1-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.15-dimer' ] = 148.71813127
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.15-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.2-dimer' ] = 142.52154246
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.2-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.3-dimer' ] = 131.55834689
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.3-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.4-dimer' ] = 122.16132211
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.4-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.5-dimer' ] = 114.01723397
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.5-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.6-dimer' ] = 106.89115685
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.6-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.7-dimer' ] = 100.60344174
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.7-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.8-dimer' ] = 95.01436164
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-1.8-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-2.0-dimer' ] = 85.51292548
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-2.0-monoA-CP' ] = 0.00000000
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-2.2-dimer' ] = 77.73902316
DATA['NUCLEAR REPULSION ENERGY']['RGC1-KrKr-2.2-monoA-CP' ] = 0.00000000
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