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DFT Functionals: what is the one most similar to the M062x?
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.
Enrico Chiavazza, PhD
Univ. of Torino, Italy
[ This message was edited on Tue Aug 6 '13 at 10:17pm by the author ]
Tue Aug 6 '13 10:17pm
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