ADF 2006

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]