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% 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 ]
}
)
mpqc: (
checkpoint = no
savestate = no
do_gradient = yes
mole<CLKS>: (
molecule = $:molecule
basis<GaussianBasisSet>: (
name = "6-311G**"
molecule = $:molecule
)
functional<StdDenFunctional>: name = "KMLYP"
memory = 16000000
guess_wavefunction<CLHF>: (
molecule = $:molecule
memory = 8000000
basis<GaussianBasisSet>: (
name = "STO-3G"
molecule = $:molecule
)
)
)
)
|
