/usr/share/psi4/samples/casscf-fzc-sp/test.in 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 26 27 28 29 30 31 32 33 | #! CASSCF/6-31G** energy point
molecule {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
scf_type out_of_core
basis 6-31G**
reference rhf
frozen_docc [1, 0, 0, 0]
active [3, 0, 1, 2]
mcscf_type conv
}
casscf_energy = energy('casscf')
compare_values(-76.017296555283, psi4.get_variable("SCF TOTAL ENERGY"), 6, "SCF Energy") #TEST
compare_values(-76.073773094606, casscf_energy, 6, 'FZC CASSCF Energy') #TEST
set {
diag_method rsp
}
casscf_energy = energy('casscf')
compare_values(-76.017296555283, psi4.get_variable("SCF TOTAL ENERGY"), 6, "SCF Energy") #TEST
compare_values(-76.073773094606, casscf_energy, 6, 'RSP-FZC CASSCF Energy') #TEST
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