/usr/share/psi4/samples/dfcasscf-fzc-sp/input.dat is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 | #! CASSCF/6-31G** energy point
molecule {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
reference rhf
mcscf_type df
frozen_docc [1, 0, 0, 0]
active [3, 0, 1, 2]
basis 6-31G**
nat_orbs True
}
casscf_energy, cas_wfn = energy('casscf', return_wfn=True)
cas_orbs = cas_wfn.get_orbitals("ACT")
|