/usr/share/psi4/samples/dfcasscf-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 | #! CASSCF/6-31G** energy point
molecule {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
mcscf_type df
basis 6-31G**
reference rhf
restricted_docc [1, 0, 0, 0]
active [3, 0, 1, 2]
mcscf_algorithm ah
}
casscf_energy = energy('casscf')
compare_values(-76.017259983350470, psi4.get_variable("SCF TOTAL ENERGY"), 6, "SCF Energy") #TEST
compare_values(-76.073828605037164, casscf_energy, 6, 'CASSCF Energy') #TEST
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