/usr/share/psi4/samples/dfrasscf-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 | #! 6-31G** H2O Test RASSCF Energy Point
#! will default to only singles and doubles in the active space
set {
reference = rhf
restricted_docc [1, 0, 0, 0]
ras1 [2, 0, 1, 1]
ras3 [1, 0, 0, 1]
restricted_uocc [8, 2, 3, 5]
mcscf_maxiter 80
mcscf_type df
basis 6-31G**
mcscf_r_convergence 5.e-6
mcscf_diis_max_vecs 12
}
molecule mol {
O
H 1 1.00
H 1 1.00 2 103.1
}
rasscf_energy = energy('RASSCF')
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