Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Regarding the CITYP=TDDFT calculation for the excited state

Siddheshwar Chopra

Dear Users,
I wish to know Does using "CITYP=TDDFT RUNTYP=OPTIMZE" optimize the lowest (first) excited state? How do I ensure the same? I used the optimized S0 geometry for this run with state tracking on.


[ Previous ] [ Next ] [ Index ]           Tue Aug 26 '14 1:18pm
[ Reply ] [ Edit ] [ Delete ]           This message read 428 times