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% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule<Molecule>: (
symmetry = C2V
unit = angstrom
{ atoms geometry } = {
C [ 0.000 0.000 -0.100]
H [ 0.000 0.857 0.596]
H [ 0.000 -0.857 0.596]
}
)
mpqc: (
checkpoint = no
savestate = no
do_gradient = yes
mole<UKS>: (
molecule = $:molecule
multiplicity = 3
functional<SlaterXFunctional>: ()
basis<GaussianBasisSet>: (
name = "6-311G**"
molecule = $:molecule
)
memory = 16000000
guess_wavefunction<UHF>: (
molecule = $:molecule
multiplicity = 3
memory = 8000000
basis<GaussianBasisSet>: (
name = "STO-3G"
molecule = $:molecule
)
)
)
)
|
