Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re^2: excited state geometry opt and intersystem crossing

Jonas Baltrusaitis

Yes, Sanya, this was what I meant. Is it possible to optimize 76 atom molecule efficiently? Can MCSCF confirm minima (frequency calculations)?
Finally, how do I compare that to the ground state calculations, e.g. can I do ground state optimization with MCSCF?



[ Previous ] [ Next ] [ Index ]           Mon May 31 '10 4:16pm
[ Reply ] [ Edit ] [ Delete ]           This message read 881 times