/usr/share/doc/mpqc3/examples/ts.in is in mpqc3 0.0~git20170114-4ubuntu1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 | % emacs should use -*- KeyVal -*- mode
% molecule specification
molecule<Molecule>: (
symmetry = CS
{ atoms geometry } = {
H [ 3.045436 -0.697438 -1.596748 ]
H [ 3.045436 -0.697438 1.596748 ]
N [ 2.098157 -0.482779 -0.000000 ]
C [ -0.582616 -0.151798 0.000000 ]
H [ -1.171620 1.822306 0.000000 ]
H [ -1.417337 -1.042238 -1.647529 ]
H [ -1.417337 -1.042238 1.647529 ]
}
)
% basis set specification
basis<GaussianBasisSet>: (
name = "4-31G*"
molecule = $:molecule
)
mpqc: (
checkpoint = no
savestate = no
% molecular coordinates for optimization
coor<SymmMolecularCoor>: (
molecule = $:molecule
generator<IntCoorGen>: (
molecule = $:molecule
)
followed<OutSimpleCo> = [ "N-inversion" 4 3 2 1 ]
)
% method for computing the molecule's energy
mole<CLHF>: (
molecule = $:molecule
basis = $:basis
coor = $..:coor
memory = 16000000
)
% optimizer object for the molecular geometry
opt<EFCOpt>: (
transition_state = yes
mode_following = yes
max_iterations = 20
function = $..:mole
update<PowellUpdate>: ()
convergence<MolEnergyConvergence>: (
cartesian = yes
energy = $..:..:mole
)
)
)
basis:(
hydrogen: "4-31G*": [
(type: [am = s]
{exp coef:0} = {
18.73113700 0.03349460
2.82539440 0.23472690
0.64012170 0.81375730
})
(type: [am = s]
{exp coef:0} = {
0.16127780 1.00000000
})
]
carbon: "4-31G*": [
(type: [am = s]
{exp coef:0} = {
486.96693000 0.01772580
73.37109400 0.12347870
16.41345800 0.43387540
4.34498360 0.56150420
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
8.67352530 -0.12138370 0.06354540
2.09661930 -0.22733850 0.29826780
0.60465130 1.18517390 0.76210320
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.18355780 1.00000000 1.00000000
})
(type: [am = d]
{exp coef:0} = {
0.80000000 1.00000000
})
]
nitrogen: "4-31G*": [
(type: [am = s]
{exp coef:0} = {
671.27950000 0.01759825
101.20170000 0.12284624
22.69997000 0.43378214
6.04060900 0.56141822
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
12.39359970 -0.11748930 0.06402034
2.92238280 -0.21399402 0.31120256
0.83252808 1.17450211 0.75274824
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.22596400 1.00000000 1.00000000
})
(type: [am = d]
{exp coef:0} = {
0.80000000 1.00000000
})
]
)
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