Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
RSURFACE: MCSCF optimization followed by PT2?
I wonder whether it is possible to make a relaxed surface scan with a MCSCF wavefunction, and do a many body perturbation calculation for each point after convergence of the geometry optimization. I though I had seen that somewhere, but can not find it.
Also, in the manual a RUNTYP=RSURFX is mentioned, but nowhere explained. The option is accepted, but what are the properties of this mode?
Tue Jul 4 '17 6:15pm
This message read 289 times