Density Functionals (XC)¶

LDA¶

XC
  LDA {functional} {Stoll}
End

LDA

Defines the LDA part of the XC functional. If functional is omitted, VWN will be used (also if LYP is specified in the GGA part).

Available LDA functionals:

• 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 (parametrized) 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 parametrization of electron gas data given by Vosko, Wilk and Nusair (ref [20], formula version V). Among the available LDA options this is the more advanced one, including correlation effects to a fair extent.
  • Stoll: For the VWN variety of the LDA form you may include Stoll’s correction [21] by typing Stoll on the same line, after the main LDA specification. You must not use Stoll’s correction in combination with the Xonly or the Xalpha form for the Local Density functional. The Stoll formula is considered to be a correlation correction to the Local Density Approximation. It is conceptually not correct to use the Stoll correction and apply gradient (GGA) corrections to the correlation. It is the user’s responsibility, in general and also here, to avoid using options that are not solidly justified theoretically.
• PW92: the parametrization of electron gas data given by Perdew and Wang (ref [288]).

GGA¶

XC
   GGA functional
End

GGA

Specifies the GGA part of the XC Functional (in earlier times often called the ‘non-local’ correction to the LDA part of the density functional). It uses derivatives (gradients) of the charge density.

Available GGA functionals:

• BP86: Exchange: Becke, Correlation: Perdew

• PW91: Exchange: pw91x, Correlation: pw91c

• mPW: Exchange: mPWx, Correlation: pw91c

• PBE: Exchange: PBEx, Correlation: PBEc

• RPBE: Exchange: RPBEx, Correlation: PBEc

• revPBE: Exchange: revPBEx, Correlation: PBEc

• mPBE: Exchange: mPBEx, Correlation: PBEc

• PBEsol: Exchange: PBEsolx, Correlation: PBEsolc

• HTBS: Exchange: HTBSx, Correlation: PBEc

• BLYP: Exchange: Becke, Correlation: LYP

• OLYP: Exchange: OPTX, Correlation: LYP

• OPBE: Exchange: OPTX, Correlation: PBEc [175]

• BEE: Exchange: BEEx, Correlation: PBEc

• XLYP: Exchange: XLYPx [172] (exchange, not available separately from LYP) + LYP

• SSB-D: Dispersion corrected functional by Swart-Solà-Bickelhaupt [286,287]. The SSB-D functional by definition already includes a dispersion correction by Grimme (factor 0.847455). There are some numerical issues with the GGA implementation in ADF of SSB-D (Ref. [286,287]) for some systems. Because of this, the GGA SSB-D option is only available for single-points (and NMR). Geometry optimizations (etc.) are still possible by using instead:

  XC
    METAGGA SSB-D
  END
  

  This METAGGA implementation is only possible with all-electron basis sets. Use GGA SSB-D for NMR calculations.

• S12g: Dispersion corrected (Grimme-D3) functional by Swart, successor of SSB-D [367].

• LB94: By Van Leeuwen and Baerends [15].

• KT1: By Keal and Tozer [171].

• KT2: By Keal and Tozer [171].

If only a GGA part is specified (omitting the LDA sub key) the LDA part defaults to VWN, except when the LYP correlation correction is used: in that case the LDA default is Xonly: pure exchange. The reason for this is that the LYP formulas assume the pure-exchange LDA form, while for instance the Perdew-86 correlation correction is a correction to a correlated LDA form. The precise form of this correlated LDA form assumed in the Perdew-86 correlation correction is not available as an option in ADF but the VWN formulas are fairly close to it.

Separate choices can be made for the GGA exchange correction and the GGA correlation correction respectively. Both specifications must be typed (if at all) on the same line, after the GGA subkey.

For the exchange part the options are:

• Becke: Becke (1988) [22].
• PW86x: Perdew-Wang (1986) [23].
• PW91x: Perdew-Wang (1991) [24]
• mPWx: Modified PW91 by Adamo-Barone (1998) [25]
• PBEx: Perdew-Burke-Ernzerhof (1996) [26]
• RPBEx: revised PBE by Hammer-Hansen-Norskov (1999) [27]
• revPBEx: revised PBE by Zhang-Wang (1998) [28]
• mPBEx: Modified PBE by Adamo-Barone (2002) [174]
• PBEsolx: Perdew-Ruzsinszky-Csonka-Vydrov-Scuseria (2008) [285]
• HTBSx: [437]
• OPTX: Handy-Cohen (2001) [29]
• BEEx: Mortensen-Kaasbjerg-Frederiksen-Nørskov-Sethna-Jacobsen (2005) [284]

For the correlation part the options are:

• Perdew: Perdew (1986) [30].
• PBEc: Perdew-Burke-Ernzerhof (1996) [26] .
• PBEsolc: The PBEsol correlation correction by Perdew-Ruzsinszky-Csonka-Vydrov-Scuseria (2008) [285]
• PW91c: Perdew-Wang (1991), see [24].
• LYP: Lee-Yang-Parr (1988) correlation correction [31-33].

The string GGA must contain not more than one of the exchange options and not more than one of the correlation options. If options are applied for both they must be separated by a blank or a comma. Example:

XC
  GGA Becke Perdew
End

is equivalent to

XC
  GGA BP86
End

It is questionable to apply gradient corrections to the correlation, while not doing so at the same time for the exchange. Therefore the program will check this and stop with an error message. This check can be overruled with the key ALLOW.

MetaGGA¶

XC
  MetaGGA functional
End

MetaGGA

Specifies that a meta-GGA should be used during the SCF. All electron basis sets should be used (see Basis key).

Available meta-GGA functionals:

• M06-L: Functional by Yan-Truhlar [223,224]
• TPSS: Functional by Tao-Perdew-Staroverov-Scuseria [246,247]
• revTPSS: Revised TPSS functional [438]
• SSB-D: Dispersion corrected GGA functional by Swart-Solà-Bickelhaupt [286,287]. Use GGA SSB-D for NMR calculations.
• MVS: Functional by Sun-Perdew-Ruzsinszky [395]

The M06-L functional needs high integration accuracy (at least BeckeGrid quality good) for reasonable gradients. For TPSS moderate integration accuracy for reasonable gradients is sufficient. For heavier elements (Z>36) and if one uses the M06-L functional it is also necessary to include the following keyword

FragMetaGGAToten

Using this key FRAGMETAGGATOTEN the difference in the meta-hybrid or meta-GGA exchange-correlation energies between the molecule and its fragments will be calculated using the molecular integration grid, which is more accurate than the default, but is much more time consuming. Default is to calculate the meta-GGA exchange-correlation energies for the fragments in the numerical integration grid of the fragments.

Hartree-Fock¶

XC
  HartreeFock
End

HartreeFock

Specifies that the Hartree-Fock exchange should be used during the SCF.

Hybrid¶

XC
  HYBRID functional {HF=HFpart}
End

HYBRID

Specifies that a hybrid functional should be used during the SCF.

Available Hybrid functionals:

• B3LYP: ADF uses VWN5 in B3LYP. functional (20% HF exchange) by Stephens-Devlin-Chablowski-Frisch [176].
• B3LYP*: Modified B3LYP functional (15% HF exchange) by Reiher-Salomon-Hess [177].
• B1LYP: Functional (25% HF exchange) by Adamo-Barone [178].
• KMLYP: Functional (55.7% HF exchange) by Kang-Musgrave [179].
• O3LYP: Functional (12% HF exchange) by Cohen-Handy [180].
• X3LYP: Functional (21.8% HF exchange) by Xu-Goddard [172].
• BHandH: 50% HF exchange, 50% LDA exchange, and 100% LYP correlation.
• BHandHLYP: 50% HF exchange, 50% LDA exchange, 50% Becke88 exchange, and 100% LYP correlation.
• B1PW91: Functional by (25% HF exchange) Adamo-Barone [178].
• mPW1PW: Functional (25% HF exchange) by Adamo-Barone [25].
• mPW1K: Functional (42.8% HF exchange) by Lynch-Fast-Harris-Truhlar [181].
• PBE0: Functional (25% HF exchange) by Ernzerhof-Scuseria [211] and by Adamo-Barone [212], hybrid form of PBE.
• OPBE0: Functional (25% HF exchange) by Swart-Ehlers-Lammertsma [175], hybrid form of OPBE.
• S12H: Dispersion corrected (Grimme-D3) functional (25% HF exchange) by Swart [367].

HFpart

Specifies the amount of HF exchange that should be used in the functional, instead of the default HF exchange percentage for the given hybrid. Example HF=0.25 means 25% Hartree-Fock exchange.

Meta-Hybrid¶

XC
  MetaHYBRID functional
End

MetaHYBRID

Specifies that a meta-hybrid functional should be used during the SCF.

Available meta-hybrid functionals:

• M06: Functional (27% HF exchange) by Yan-Truhlar [223,224]
• M06-2X: Functional (54% HF exchange) by Yan-Truhlar [223,224]
• M06-HF: Functional (100% HF exchange) by Yan-Truhlar [223,224]
• TPSSH: Functional (10% HF exchange) by Tao-Perdew-Staroverov-Scuseria [246,247]

Range separated hybrids¶

In ADF there are two (mutually exclusive) ways of specifying range separated hybrids functionals:

• Through the RANGESEP and XCFUN keys. This will use the Yukawa potential as switching function, see Ref. [355];
• By specifying a range separated functional via the LibXC key.

XC
  XCFUN
  RANGESEP {GAMMA=X} {ALPHA=a} {BETA=b}
END

XC
  HYBRID CAMY-B3LYP
  XCFUN
  RANGESEP GAMMA=0.34 ALPHA=0.19 BETA=0.46
END

LDA VWN
GGA BLYP
GGA BP86
GGA PBE
HYBRID CAMY-B3LYP

XC
  LibXC CAM-B3LYP
End

XC
  LibXC HSE06 omega=0.1
End

Notes on Hartree-Fock and (meta-)hybrid functionals¶

If a functional contains a part of Hartree-Fock exchange then the LDA, GGA, metaGGA, or MODEL key should not be used in combination with this key, and one should only specify one of HartreeFock, HYBRID or MetaHYBRID. Dispersion can be added. Note that it is not recommended to use (part of the) Hartree-Fock exchange in combination with frozen cores, since at the moment the frozen core orbitals are not included in the Hartree Fock exchange operator. In ADF one can do unrestricted Hartree-Fock (or hybrid or meta-hybrid) calculations, as long as one has integer occupation numbers (ROHF is not implemented in ADF, only UHF). Note that the DEPENDENCY key is switched on for Hartree-Fock exchange in order to circumvent numerical problems, see also the ADDDIFFUSEFIT key. You also need to the same XC-potential in the create run of the atoms, which is done automatically if you use the BASIS key.

Starting from ADF2009.01 the meta-hybrids M06, M06-2X, M06-HF, and TPSSH can be used during the SCF. Also starting from ADF2009.01 Hartree-Fock and the (meta-)hybrid potentials can be used in combination with geometry optimization, TS, IRC, LT, and numerical frequencies; hybrids can be used in calculating NMR chemical shift; PBE0 can be used in calculating NMR spin-spin coupling; Hartree-Fock and (meta-)hybrid can be used in calculating excitation energies, in which the kernel consists of the Hartree-Fock percentage times the Hartree-Fock kernel plus one minus the Hartree-Fock percentage times the ALDA kernel (thus no (meta-)GGA kernel). Hartree-Fock and the (meta-)hybrid potentials still can not or should not be used in combination with analytical frequencies, the (AO)RESPONSE key, EPR/ESR g-tensor, and frozen cores. Starting from ADF2010 it is possible to use Hartree-Fock and hybrids to calculate CD spectra.

In ADF one can do unrestricted Hartree-Fock (or hybrid or meta-hybrid) calculations, as long as one has integer occupation numbers (ROHF is not implemented in ADF, only UHF).

Starting from ADF2009.01 it is possible to change the amount of HF exchange in the input for hybrids (not for meta-hybrids and Hartree-Fock). For many hybrid functionals the sum of the amount of Hartree-Fock exchange and the amount of LDA exchange (or GGA exchange) is one. If that is the case, then if one changes the amount of Hartree-Fock exchange in the input the amount of LDA exchange (or GGA exchange) will also be changed, such that the sum remains one. Example:

XC
  Hybrid B3LYP HF=0.25
END

In this case the amount of Hartree-Fock for the B3LYP functional will be changed to 25% (instead of 20%), and the amount of LDA exchange to 75% (instead of 80%). The LDA correlation and GGA exchange and correlation part will be left unaltered.

An accuracy issue is relevant for some of the meta-GGA functionals, in particular the M06 functionals. These need high integration accuracy (at least BeckeGrid quality good) for reasonable gradients. For TPSSH moderate integration accuracy for reasonable gradients is sufficient. For heavier elements (Z>36) and if one uses one of the M06 functionals it is also necessary to include the following keyword

FragMetaGGAToten

Using this key FRAGMETAGGATOTEN the difference in the metahybrid or metagga exchange-correlation energies between the molecule and its fragments will be calculated using the molecular integration grid, which is more accurate than the default, but is much more time consuming. Default is to calculate the meta-hybrid or meta-GGA exchange-correlation energies for the fragments in the numerical integration grid of the fragments.

For benchmark calculations one would like to use a large basis set, like the QZ4P basis set. In such cases it is recommended to use a good numerical quality. Thus for accurate hybrid calculations of small molecules one could use:

basis
  type QZ4P
end
AddDiffuseFit
Dependency bas=1e-4
NumericalQuality good

Model Potentials¶

Several asymptotically correct XC potentials have been implemented in ADF, such as the (now somewhat outdated) LB94 potential [15], the gradient-regulated asymptotic correction (GRAC) [16], and the statistical average of orbital potentials (SAOP) [244, 17]. These can currently be used only for response property calculations, not for geometry optimizations. For spectroscopic properties, they usually give results superior to those obtained with LDA or GGA potentials, (see Ref.[18] for applications to (hyper)polarizabilities Cauchy coefficients, etc. of small molecules). This is particularly true if the molecule is small and the (high-lying) virtual orbitals are important for the property under study.

It was also shown that, simply using the orbital energies of the occupied Kohn-Sham orbitals of a SAOP calculation, quite good agreement with experiment vertical ionization potentials is obtained. This is true not only for the HOMO orbital energy, which should be identical to (minus) the experimental ionization potential with the exact XC potential, but also for lower-lying occupied orbital energies. The agreement becomes worse for deep-lying core orbital energies. A theoretical explanation and practical results are given in Ref. [19].

XC
  Model ModelPotential [IP]
End

MODEL

Specifies that one of the less common XC potentials should be used during the SCF. These potentials specify both the exchange and the correlation part. No LDA, GGA, MetaGGA, HartreeFock, HYBRID or MetaHYBRID key should be used in combination with these keys. It is also not advised to use any energy analysis in combination with these potentials. For energy analysis we recommend to use one of the GGA potentials. It is currently not possible to do a Create run with these potentials. It is possible to do a one atom regular ADF calculation with these potentials though, using a regular TAPE21 file from an LDA or GGA potential as input. Available model potentials:

• LB94: This refers to the XC functional of Van Leeuwen and Baerends [15]. There are no separate entries for the Exchange and Correlation parts respectively of LB94. Usually the GRAC or SAOP potentials give results superior to LB94.
• GRAC: The gradient-regulated asymptotic correction, which in the outer region closely resembles the LB94 potential [16]. It requires a further argument: the ionization potential [IP] of the molecule, in hartree units. This should be estimated or obtained externally, or calculated in advance from two GGA total energy calculations.
• IP:Should be supplied only if GRAC is specified.
• SAOP: The statistical average of orbital potentials [244, 17]. It can be used for all electron calculations only. It will be expensive for large molecules, but requires no further parameter input.

The LB94, GRAC, and SAOP functionals have only a SCF (=Potential) implementation, but no Energy counterpart.

The LB94, GRAC, and SAOP forms are density functionals specifically designed to get the correct asymptotic behavior. This yields much better energies for the highest occupied molecular orbital (HOMO) and better excitation energies in a calculation of response properties (Time Dependent DFT). Energies for lower lying orbitals (sub-valence) should improve as well (in case of GRAC and SAOP, but not LB94). The energy expression underlying the LB94 functional is very inaccurate. This does not affect the response properties but it does imply that the energy and its derivatives (gradients) should not be used because LB94-optimized geometries will be wrong, see for instance [34]. The application of the LB94 functional in a runtype that involves the computation of energy gradients is disabled in ADF. You can override this internal check with the key ALLOW.

In case of a GRAC calculation, the user should be aware that the potential in the outer region is shifted up with respect to the usual level. In other words, the XC potential does not tend to zero in the outer region in this case. The size of the shift is the difference between the HOMO orbital energy and the IP given as input. In order to compare to regular GGA orbital energies, it is advisable to subtract this amount from all orbital energies. Of course, orbital energy differences, which enter excitation energies, are not affected by this shift in the potential.

Optimized effective potentials¶

XC
  OEP fitmethod {approximation}
End

OEP

Defines the optimized effective potential expanded into a set of the fit functions. The subkeyword fitmethod can be any of the following: BARTLETT [248], SCUSERIA [249]. In the case of SCUSERIA one of the following approximations needs to be specified: CEDA, KLI or SLATER. An application of OEP in ADF can be found in Ref.[250].

XCFun¶

XCFUN

XCFun is a library of approximate exchange-correlation functionals, see Ref. [354], for which functional derivatives can be calculated automatically. For example, with XCFUN the full (non-ALDA) kernel can be evaluated and this has been implemented in the calculation of TDDFT excitations. The Full kernel can not be used in combination with symmetry or excited state geometry optimizations. The following functionals can be evaluated with XCFUN at the present time:

• LDA: VWN5, X-ALPHA, PW92
• GGA exchange: Becke88, PBEX, OPTX, PW91X, mPW, revPBEX
• GGA correlation: LYP, Perdew86, PBEC
• MetaGGA: TPSS, M06L, B95
• MetaHybrids: M06, M05, M062X, M06HF, PW6B95, PWB6K
• Hybrids: PBE0, B3LYP, BHandH, B1LYP, B3LYP*, PBEFALFX, CAMY-B3LYP

LibXC¶

LibXC functional

LibXC is a library of approximate exchange-correlation functionals, see Ref. [392]. All electron basis sets should be used (see Basis key). The development version 3 (r12215) of LibXC is used. The interface in ADF to LibXC is incompatible with LibXC version 2. The following functionals can be evaluated with LibXC (incomplete list):

• LDA: LDA, PW92, TETER93
• GGA: AM05, BGCP, B97-GGA1, B97-K, BLYP, BP86, EDF1, GAM, HCTH-93, HCTH-120, HCTH-147, HCTH-407, HCTH-407P, HCTH-P14, PBEINT, HTBS, KT2, MOHLYP, MOHLYP2, MPBE, MPW, N12, OLYP, PBE, PBEINT, PBESOL, PW91, Q2D, SOGGA, SOGGA11, TH-FL, TH-FC, TH-FCFO, TH-FCO, TH1, TH2, TH3, TH4, VV10, XLYP, XPBE
• MetaGGA: B97M-V, M06-L, M11-L, MN12-L, MS0, MS1, MS2, MVS, PKZB, TPSS
• Hybrids: B1LYP, B1PW91, B1WC, B3LYP, B3LYP*, B3LYP5, B3LYP5, B3P86, B3PW91, B97, B97-1 B97-2, B97-3, BHANDH, BHANDHLYP, EDF2, MB3LYP-RC04, MPW1K, MPW1PW, MPW3LYP, MPW3PW, MPWLYP1M, O3LYP, OPBE, PBE0, PBE0-13, REVB3LYP, REVPBE, RPBE, SB98-1A, SB98-1B, SB98-1C, SB98-2A, SB98-2B, SB98-2C, SOGGA11-X, SSB, SSB-D, X3LYP
• MetaHybrids: B86B95, B88B95, BB1K, M05, M05-2X, M06, M06-2X, M06-HF, M08-HX, M08-SO, MPW1B95, MPWB1K, MS2H, MVSH, PW6B95, PW86B95, PWB6K, REVTPSSH, TPSSH, X1B95, XB1K
• Range-separated: CAM-B3LYP, CAMY-B3LYP, HJS-PBE, HJS-PBESOL, HJS-B97X, HSE03, HSE06, LRC_WPBE, LRC_WPBEH, LC-VV10, LCY-BLYP, LCY-PBE, M11, MN12-SX, N12-SX, TUNED-CAM-B3LYP, WB97, WB97X, WB97X-V

One of the acronyms in the list above can be used, or one can also use the functionals described at the LibXC website http://www.tddft.org/programs/Libxc. Example usage for the BP86 functional:

XC
  LibXC BP86
End

Alternative

XC
  LibXC XC_GGA_X_B88 XC_GGA_C_P86
End

In case of LibXC the output of the ADF calculation will give the reference for the used functional, see also the LibXC website http://www.tddft.org/programs/Libxc.

Do not use any of the subkeys LDA, GGA, METAGGA, MODEL, HARTREEFOCK, OEP, HYBRID, METAHYBRID, XCFUN, RANGESEP in combination with the subkey LIBXC. One can use the DISPERSION key icw LIBXC. For a selected number of functionals the optimized dispersion parameters will be used automatically, please check the output in that case.

The LibXC functionals can not be used icw frozen cores, NMR calculations, the (AO)RESPONSE key, EPR/ESR g-tensor. Most LibXC functionals can be used in combination with geometry optimization, TS, IRC, LT, numerical frequencies, and excitation energies (ALDA kernel used). For a few GGA LibXC functionals analytical frequencies can be calculated, and one can use the full kernel in the calculation of excitation energies (if FULLKERNEL is included as subkey of the key EXCITATIONS). In case of LibXC (meta-)hybrids and calculating excitation energies, the kernel consists of the Hartree-Fock percentage times the Hartree-Fock kernel plus one minus the Hartree-Fock percentage times the ALDA kernel (thus no (meta-)GGA kernel). For the LibXC range separated functionals, like CAM-B3LYP, starting from ADF2016.102 the kernel consists of range separated ALDA plus the kernel of the range separated exact exchange part. In ADF2016.101 the kernel for LibXC range separated functionals, like CAM-B3LYP, was using a 100% ALDA plus range separated exact exchange kernel (the ALDA part was not range-separated corrected). For the range separated functionals WB97, WB97X, and WB97X-V one can use the full kernel in the calculation of excitation energies.

Dispersion corrections¶

DISPERSION Grimme3 BJDAMP

If DISPERSION Grimme3 BJDAMP is present a dispersion correction (DFT-D3-BJ) by Grimme [436] will be added to the total bonding energy, gradient and second derivatives, where applicable. This is the latest dispersion correction in the DFTB-D family. Parametrizations are implemented e.g. for B3LYP, TPSS, BP86, BLYP, PBE, PBEsol, and RPBE. It has four parameter. One can override this using PAR1=.. PAR2=.., etc. In the table the relation is shown between the parameters and the real parameters in the Dispersion correction.

variable	variable on Bonn website
PAR1	s6
PAR2	a1
PAR3	s8
PAR4	a2

DISPERSION Grimme3

If DISPERSION Grimme3 is present a dispersion correction (DFT-D3) by Grimme [292] will be added to the total bonding energy, gradient and second derivatives, where applicable. Parametrizations are available e.g. for B3LYP, TPSS, BP86, BLYP, revPBE, PBE, PBEsol, and RPBE, and will be automatically set if one of these functionals is used. There are also parameters directly recognized for S12g and S12h. For all other functionals, PBE-D3 parameters are used as default. You can explicitly specify the three parameters

variable	variable on Bonn website
PAR1	s6
PAR2	sr,6
PAR3	s8

DISPERSION {s6scaling]} {RSCALE=r0scaling}

If the DISPERSION keyword is present (without the argument Grimme3) a dispersion correction (DFT-D) by Grimme [226] will be added to the total bonding energy, gradient and second derivatives, where applicable. The global scaling factor with which the correction is added depends on the exchange-correlation functional used at SCF but it can be modified using the s6scaling parameter. The following scaling factors are used (with the XC functional in parantheses): 1.20 (BLYP), 1.05 (BP), 0.75 (PBE), 1.05 (B3LYP). In all other cases a factor 1.0 is used unless modified via the s6scaling parameter. The SSB-D functional includes the dispersion correction (factor 0.847455) by default.

The van der Waals radii used in this implementation are hardcoded in ADF. However, it is possible to modify the global scaling parameter for them using the RSCALE=r0scaling argument. The default value is 1.1 as proposed by Grimme [226]. Please also see additional documentation for more information about this topic.

DISPERSION dDsC

The DISPERSION dDsC key invokes the density dependent dispersion correction [316], which has been parametrized for the functionals BLYP, PBE, BP, revPBE, B3LYP, PBE0 and BHANDHLYP.

DISPERSION UFF

The DISPERSION UFF key invokes the universal correction of density functional theory to include London dispersion (DFT-ulg) [366], which has been parametrized for all elements up to Lr (Z=103), and for the functional PBE, PW91, and B3LYP. For other functionals the PBE parameters will be used.

DISPERSION MBD

The DISPERSION MBD key invokes the MBD@rsSCS method [377], which is designed to accurately describe long-range correlation (and thus dispersion) in finite-gap systems, including at the same time a description of the short-range interactions from the underlying DFT computation of the electronic structure.

XC
  GGA BLYP
  Dispersion Grimme3 BJDAMP
END

XC
  GGA BLYP
  Dispersion
END

XC
  GGA BLYP
  Dispersion dDsC
END

XC
  GGA PBE
  Dispersion UFF
END

XC
  GGA PBE
  Dispersion MBD
END

XC
  Dispersion MBD {RSSCS|TS} {BETA=beta}
END

Self-Interaction Correction¶

For the documentation on Self-Interaction Corrections see the old ADF 2014 documentation.

Post-SCF energy functionals¶

XC
 {LDA {Apply} LDA {Stoll}}
 {GGA {Apply} GGA}
end

METAGGA

BP, PW91, mPW, BLYP, PBE, RPBE, revPBE, mPBE, OLYP, OPBE, KCIS, PKZB, VS98, FT97, BLAP3,
HCTH, tau-HCTH, BmTau1, BOP, OLAP3, TPSS, KT1, KT2, B97, M06-L, t-MGGA.

HARTREEFOCK

B3LYP, B3LYP*, B1LYP, KMLYP, O3LYP, X3LYP, BHandH, BHandHLYP, B1PW91, MPW1PW, MPW1K,
PBE0, OPBE0, TPSSh, tau-HCTH-hybrid, B97, M05, M05-2X, M06, M06-2X.

PRINT METAGGA

ENERGYFRAG
   ATOM [filename]
   ATOM [filename]
   ... ...
END

XC
  HartreeFock
END
MetaGGA