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Re: New DFT functionals

Thomas
thomaspijper@hotmail.com


Dear Balazs,

To the best of my knowledge, this is the full list of new functionals in Firefly 8.0:

HCTH functionals
----------------
HCTH93 --- HCTH/93 functional
HCTH120 --- HCTH/120 functional
HCTH147 --- HCTH/147 functional
HCTH407 --- HCTH/407 functional
HCTH407P --- HCTH/407+ functional
HCTHP14 --- HCTH potential-fitted 1/4 functional


B97 based functionals
---------------------
B970 --- Becke 97 functional
B980 --- Becke 98 functional
B971 --- Becke 97-1 functional
B972 --- Becke 97-2 functional
B973 --- Becke 97-3 functional
B97D --- Becke 97-D, another GGA reparameterization of B97, to be used with DFT-D
B97GGA1 --- Becke 97 reparametrized as GGA by Cohen and Handy


SOGGA functionals
-----------------
SOGGA --- SOGGA functional
SOGGA11 --- SOGGA-11 functional
SOGGAX --- SOGGA-11X functional


Double hybrid functionals
-------------------------
B2PLYP --- B2PLYP functional
B2GPPLYP --- B2GP-PLYP functional
XYG3 --- XYG3 functional
XDH-PBE0 --- xDH-PBE0 functional

Kind regards,
Thom



On Mon Jul 30 '12 7:17pm, Balazs Komjati wrote
----------------------------------------------
>Dear Colleagues
>I am very excited about the new version if Firefly.
>However I couldn't find any information about the new DFT functionals.
>I would be interested in the appropriate new keywords.

>Sincerely
>Balazs Komjati


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