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]