/usr/share/doc/mpqc3/examples/mp2r12.in is in mpqc3 0.0~git20170114-4.
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 | % emacs should use -*- KeyVal -*- mode
% molecule specification
molecule<Molecule>: (
symmetry = C2V
unit = angstrom
{ atoms geometry } = {
O [ 0.00000000 0.00000000 0.37000000 ]
H [ 0.78000000 0.00000000 -0.18000000 ]
H [ -0.78000000 0.00000000 -0.18000000 ]
}
)
% basis set specification
basis<GaussianBasisSet>: (
name = "cc-pVDZ"
molecule = $:molecule
)
% auxiliary basis set specification
abasis<GaussianBasisSet>: (
name = "aug-cc-pVDZ"
molecule = $:molecule
)
mpqc: (
checkpoint = no
savestate = no
% method for computing the molecule's energy
mole<MBPT2_R12>: (
molecule = $:molecule
basis = $:basis
aux_basis = $:abasis
stdapprox = "A'"
nfzc = 1
memory = 16000000
integrals<IntegralLibint2>:()
% reference wavefunction
reference<CLHF>: (
molecule = $:molecule
basis = $:basis
memory = 16000000
integrals<IntegralLibint2>:()
)
)
)
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