Firefly and PC GAMESS-related discussion club

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

Regarding using different functionals for TDDFT calculations

Siddheshwar Chopra

Dear All,
I need to know: If I wish to compare TDDFT calculations from different functionals like B3LYP, PBE0 etc., then is it necessary that I MUST run the optimization/hessian with the SAME functional?
Also, if I optimize with say 6-31G basis set, then can I compare the 6-31G and 6-31G (d,p) TDDFT results using the same optimized structure from 6-31G?

Any help would be appreciated.

Kind Regards,

[ Previous ] [ Next ] [ Index ]           Tue Jul 1 '14 1:23pm
[ Reply ] [ Edit ] [ Delete ]           This message read 525 times