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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
run = [ $:plot ]
)
plot<WriteOrbitals>: (
filename = "methods_run_writeorbitals.cube"
first = 1
last = 7
obwfn = $..:clhf
)
clhf<CLHF>: (
molecule = $:molecule
basis<GaussianBasisSet>: (
name = "6-31G*"
molecule = $:molecule
)
memory = 16000000
)
|
