Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

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



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,

[ Previous ] [ Next ] [ Index ]           Wed Feb 21 '18 10:41pm
[ Reply ] [ Edit ] [ Delete ]           This message read 45 times