Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Thomas Pijper
thomaspijper@hotmail.com

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,
Thom



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

>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,
>Evgeniy