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Getting ROHF lower-spin (two-determinant) wavefunction with MCSCF

GrEv
grevgen13@gmail.com


Hello,

I wonder if one can obtain a ROHF lower-spin, i.e., singlet (two-determinant) wavefunction using SCFTYP=MCSCF. In other words, I want to calculate a singlet excited state (with two unpaired electrons), i.e., 11 configuration, using MCSCF, but without the closed-shell determinant, i.e., without the 20 configuration. I tried to do this using CISTEP=GUGA and IEXCITE=1, but it includes anyway the 20 ground-state configuration. Thanks!

Best regards,
Evgeniy


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