/usr/share/psi4/samples/mcscf3/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 | #! RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
molecule h2o {
O
H 1 0.94306
H 1 0.94306 2 105.96877
}
set {
reference rhf
basis 6-31G**
docc [3, 0, 1, 1]
r_convergence 12
}
thisenergy = energy('mcscf')
|