Thomas
thomaspijper@hotmail.com
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
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>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