Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
MCSCF and XMCQDPT2: selection of CSFs, transition moments
Michal P Krompiec
Hello, I have 2 questions:
1) $XMCQDPT ISELCT=4 $END "allows selection of important CSFs". Does it work only at the PT2 stage, or also in MC-SCF? Is it possible to discard "unimportant" CSFs at MC-SCF stage?
2) Regarding the output of XMCQDPT runs. Which value is more related to probability of radiative transition - transition dipole norm or dipole velocity norm? What is the practical difference between these and oscillator strengths?
Wed Jun 11 '14 4:52pm
This message read 474 times