ADF 2006
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In order to use ADF2006 on KIMIK:, use the "adf6" keyword with the "qs" script.
In order to use ADF2006 on INFI:, use the script specified below.
Avaliable Functionals
LDA
Xonly: The pure-exchange electron gas formula. Technically this is identical to the Xalpha form (see next)with a value 2/3 for the X-alpha parameter. Xalpha: the scaled (parameterized) exchange-only formula. When this option is used you may (optionally) specify the X-alpha parameter by typing a numerical value after the string Xalpha (separated by a blank). If omitted this parameter takes the default value 0.7 VWN: the parameterization of electron gas data given by Vosko, Wilk and Nusair.
GGA
Exchange Part Becke: the gradient correction proposed in 1988 by Becke. PW86x: the correction advocated in 1986 by Perdew-Wang. PW91x: the exchange correction proposed in 1991 by Perdew-Wang. mPWx: the modified PW91 exchange correction proposed in 1998 by Adamo-Barone. PBEx: the exchange correction proposed in 1996 by Perdew-Burke-Ernzerhof. RPBEx: the revised PBE exchange correction proposed in 1999 by Hammer-Hansen-Norskov. revPBEx: the revised PBE exchange correction proposed in 1998 by Zhang-Wang. mPBEx: the modified PBE exchange correction proposed in 2002 by Adamo-Barone. OPTX: the OPTX exchange correction proposed in 2001 by Handy-Cohen.
Correlation Part Perdew: the correlation term presented in 1986 by Perdew [30]. PBEc: the correlation term presented in 1996 by Perdew-Burke-Ernzerhof [26] . PW91c: the correlation correction of Perdew-Wang (1991), see [24]. LYP: the Lee-Yang-Parr 1988 correlation correction [31-33].
Exchange and Correlation Parts In One Stroke BP86: this is equivalent to Becke + Perdew together. PW91: this is equivalent to pw91x + pw91c together. mPW: this is equivalent to mPWx + pw91c together. PBE: this is equivalent to PBEx + PBEc together. RPBE: this is equivalent to RPBEx + PBEc together. revPBE: this is equivalent to revPBEx + PBEc together. mPBE: this is equivalent to mPBEx + PBEc together. BLYP: this is equivalent to Becke (exchange) + LYP (correlation). OLYP: this is equivalent to OPTX (exchange) + LYP (correlation). OPBE: this is equivalent to OPTX (exchange) + PBEc (correlation). XLYP: this is equivalent to XLYPx (exchange, not available separately from LYP) + LYP (correlation). LB94: this refers to the XC functional of Van Leeuwen and Baerends. KT1: this refers to the KT1 functional of Keal and Tozer. KT2: this refers to the KT2 functional of Keal and Tozer.
HYBRID
B3LYP: ADF uses VWN5 in B3LYP. functional (20% Hartree-Fock exchange) by Stephens-Devlin-Chablowski-Frisch. B3LYP*: modified B3LYP functional (15% Hartree-Fock exchange) by Reiher-Salomon-Hess. B1LYP: functional (25% Hartree-Fock exchange) by Adamo-Barone. KMLYP: functional (55.7% Hartree-Fock exchange) by Kang-Musgrave. O3LYP: functional (12% Hartree-Fock exchange) by Cohen-Handy. X3LYP: functional (21.8% Hartree-Fock exchange) by Xu-Goddard. BHandH: 50% Hartree-Fock exchange, 50% LDA exchange, and 100% LYP correlation. BHandHLYP: 50% Hartree-Fock exchange, 50% LDA exchange, 50% Becke88 exchange, and 100% LYP correlation. B1PW91: functional by (25% Hartree-Fock exchange) Adamo-Barone. mPW1PW: functional (42.8% Hartree-Fock exchange) by Adamo-Barone. mPW1K: functional (25% Hartree-Fock exchange) by Lynch-Fast-Harris-Truhlar. PBE0: functional (25% Hartree-Fock exchange) by Ernzerhof-Scuseria and by Adamo-Barone, hybrid form of PBE. OPBE0: functional (25% Hartree-Fock exchange) by Swart-Ehlers-Lammertsma, hybrid form of OPBE.
Scripts
Script for running ADF2006 on INFI: adf2006oninfi
Manuals
User manual [1]
references [2]
Updates [3]
GUI quick reference [4]
GUI full reference [5]
GUI tutorial [6]