Firefly and PC GAMESS-related discussion club


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



DFT Functionals: what is the one most similar to the M062x?

Enrico
e.chiavazza@gmail.com


Hi, I'm performing TDDFT calculations on molecular D-A complexes, from what i read on literature one of better DFT functionals for such purposes is M06 (in particular the one with the doubled HF term). I read here in previous threads that these Mx functional are not implemented and they won't be implemented in FF for a while.
In such circumstances i was wondering if any one of you could suggest me a good substitute of the M062x functional to be used in FF (or in general a good functional for UVvis prediction in donor-acceptor complexes where CT transition are involved.

Thank you

Enrico Chiavazza, PhD
Dept. Chemistry
Univ. of Torino, Italy

[ This message was edited on Tue Aug 6 '13 at 10:17pm by the author ]


[ Previous ] [ Next ] [ Index ]           Tue Aug 6 '13 10:17pm
[ Reply ] [ Edit ] [ Delete ]           This message read 975 times