Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re^2: excited state geometry opt and intersystem crossing
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?
Mon May 31 '10 4:16pm
This message read 803 times