Firefly and PC GAMESS-related discussion club

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

Re: Increasing weight of exact HF-exchange in functional (option HFX) in TDDFT calculations

Thomas Pijper

Dear Evgeniy,

This is indeed possible. The BH&HLYP functional (which uses 50 % exact exchange) is actually a commonly used functional for TDDFT calculations. References that use this functional should be plentiful.

Kind regards,

On Wed Aug 3 '16 1:44pm, GrEv wrote

>I wonder if one can use the option HFX, to increase the weight of exact HF-exchange in a hybrid functional (B3LYP), to "remedy" the problem with charge-transfer states in TDDFT calculations. I would appreciate very much a reference to some works where this was used.

>Best regards,

[ Previous ] [ Next ] [ Index ]           Wed Aug 3 '16 9:28pm
[ Reply ] [ Edit ] [ Delete ]           This message read 115 times