Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
TDPRP=.t. related question....
I have run TDDFT calculations, and found 5th state to be dominant. I want the transition moments for this state. What command/s should I use in $DFT? I am confused between IROOT and ISTATE.
Wed Jul 29 '15 2:22pm
This message read 435 times