Hello,
Suppose I have a quintet CASSCF wavefunction, how can I read the orbitals of this wavefunction and use them in a triplet CASSCF calculation?
This is an example. I try to redefine the value S value in DETCI, but the second CASSCF calculation is just a duplication of the first one.
Thank you.
molecule {
0 5
O 0.00000 0.00000 0.11779
H 0.00000 0.75545 -0.47116
H 0.00000 -0.75545 -0.47116
}
basis {
assign o def2-SVP
assign h def2-SVP
}
set {
reference rohf
scf_type pk
nat_orbs True
restricted_docc [1, 0, 0, 0]
active [4, 1, 2, 3]
REFERENCE_SYM 1
}
scf_energy, scf_wfn = energy('scf', return_wfn=True)
casscf_energy, casscf_wfn = energy('casscf', return_wfn=True)
set {
S 1
REFERENCE_SYM 1
}
casscf_energy2, casscf_wfn2 = energy('casscf', return_wfn=True, ref_wfn=casscf_wfn)
First CASSCF
==> Starting MCSCF iterations <==
Iter Total Energy Delta E Orb RMS CI RMS NCI NORB
@MCSCF 1: -75.293777725918 -2.9805e-02 6.48e-03 3.39e-07 8 1 Initial CI
Warning! Maxstep = 0.51, scaling to 0.50
@MCSCF 2: -75.311665906005 -1.7888e-02 5.08e-03 1.85e-06 8 1 TS
@MCSCF 3: -75.318056417958 -6.3905e-03 2.49e-03 1.91e-06 8 1 TS
@MCSCF 4: -75.320346614146 -2.2902e-03 1.48e-03 1.09e-06 8 1 TS, DIIS
@MCSCF 5: -75.321214907858 -8.6829e-04 1.06e-03 5.83e-07 8 1 TS, DIIS
@MCSCF 6: -75.321620304717 -4.0540e-04 1.09e-03 4.67e-07 9 1 TS, DIIS
@MCSCF 7: -75.321734164172 -1.1386e-04 6.49e-04 8.40e-07 7 1 TS, DIIS
@MCSCF 8: -75.321790737313 -5.6573e-05 1.91e-04 2.31e-07 8 1 TS, DIIS
@MCSCF 9: -75.321799572911 -8.8356e-06 8.13e-05 1.14e-07 8 1 TS, DIIS
@MCSCF 10: -75.321804575013 -5.0021e-06 3.84e-05 3.64e-08 9 1 TS, DIIS
@MCSCF 11: -75.321806456819 -1.8818e-06 2.32e-05 2.70e-08 9 1 TS, DIIS
@MCSCF 12: -75.321806888302 -4.3148e-07 7.79e-06 1.06e-08 9 1 TS, DIIS
@MCSCF 13: -75.321806952407 -6.4105e-08 2.11e-06 5.77e-09 9 1 TS, DIIS
@MCSCF has converged!
@MCSCF Final Energy: -75.321806952407229
Second CASSCF
==> Starting MCSCF iterations <==
Iter Total Energy Delta E Orb RMS CI RMS NCI NORB
@MCSCF 1: -75.321806952407 -5.7834e-02 2.11e-06 5.82e-07 8 1 Initial CI
@MCSCF 2: -75.321806953738 -1.3311e-09 1.28e-06 1.06e-09 9 1 TS
@MCSCF 3: -75.321806954574 -8.3612e-10 9.66e-07 7.94e-10 9 1 TS
@MCSCF 4: -75.321806955131 -5.5665e-10 7.83e-07 6.82e-10 9 1 TS, DIIS
@MCSCF has converged!
@MCSCF Final Energy: -75.321806955131024