ADF 2006: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
ADF (Amsterdam Density Functional) is a Fortran program for calculations on atoms and molecules (in gas phase or solution). It can be used for the study of such diverse fields as molecular spectroscopy, organic and inorganic chemistry, crystallography and pharmacochemistry. A separate program in the ADF package (BAND) is available for the study of periodic systems: crystals, surfaces, and polymers. | |||
The underlying theory is the Kohn-Sham approach to the Density-Functional Theory (DFT). This implies a one-electron picture of the many-electron systems but yields in principle the exact electron density (and related properties) and the total energy. | |||
== Avaliable Functionals == | == Avaliable Functionals == | ||
Revision as of 15:25, 4 June 2007
ADF (Amsterdam Density Functional) is a Fortran program for calculations on atoms and molecules (in gas phase or solution). It can be used for the study of such diverse fields as molecular spectroscopy, organic and inorganic chemistry, crystallography and pharmacochemistry. A separate program in the ADF package (BAND) is available for the study of periodic systems: crystals, surfaces, and polymers. The underlying theory is the Kohn-Sham approach to the Density-Functional Theory (DFT). This implies a one-electron picture of the many-electron systems but yields in principle the exact electron density (and related properties) and the total energy.
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.