/usr/share/psi4/samples/casscf-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 22 23 24 25 | #! CASSCF/6-31G** energy point
molecule {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
basis 6-31G**
reference rhf
scf_type pk
mcscf_algorithm ah
qc_module detci
nat_orbs True
}
cisd_energy, cisd_wfn = energy("CISD", return_wfn=True)
set {
restricted_docc [1, 0, 0, 0]
active [3, 0, 1, 2]
}
casscf_energy = energy('casscf', ref_wfn=cisd_wfn)
|