Generic functionals

BECKE

Becke exchange correction presented in reference [131]. Observe that full Becke88 exchange functional is sum Slater + Becke.

KT

Keal and Tozer GGA exchange functional [132]

LB94

assymptotically correct functional of Leeuwen and Baerends[133]. This functional improves description of the assymptotic density on the expense of core and inner valence.

LYP

correlation functional by Lee, Yang and Parr [134,135].

OPTX

exchange functional of Handy [136].

P86

non-local part of the correlation functional of Perdew [137]. PZ81 is usually used for the local part of the functional.

PBEx

exchange functional

PW86x

Perdew and Wang exchange functional.[138].

PW91c

correlation functional of Perdew and Wang. [139]

PZ81

correlation functional of Perdew and Zunger [140].

SLATER

Dirac-Slater exchange functional [141,142,].

VWN3

correlation functional Vosko, Wilk and Nusair (number III) [143].

VWN5

correlation functional Vosko, Wilk and Nusair (number V - the recommended one) [143].