The dftname Keyword in the Jaguar Input File

density functional, exchange functional, correlation functional

  • Overview
  • Examples

The dftname keyword is used to specify the density functional, and also turns on the use of DFT in the calculation. The dftname keyword can be given as a standard functional name. The standard names for local, gradient-corrected, hybrid, and long-range-corrected functionals are given in the tables below. The dftname keyword is case-insensitive.

The dftname keyword can also be constructed from a set of functional name strings for exchange and correlation functionals, which are listed in Table 8.

You can modify the dftname keyword by adding a suffix for various corrections:

  • For many of the functionals, dispersion corrections are available, and can be specified by appending the name of the dispersion correction to the functional name, for example, B3LYP-D3. See Table 1 for an overview of available dispersion corrections. 

  • The ulg a posteriori correction of Kim, Choi, and Goddard [92] is available for all functionals and can be specified by appending -ulg to the functional name. This functional is available for all elements up to Z=103.

  • The a posteriori localized orbital correction (LOC) [83-91] is available for the B3LYP functional. It is specified by B3LYP-LOC.

  • The a posteriori correction for dispersion, cation-π, and hydrogen bond interactions [82] is available for the B3LYP functional. It is specified by B3LYP-MM.

For keywords related to a posteriori corrections, see Other DFT Keywords in the Jaguar Input File.

If you want to evaluate the energy of the final, post-SCF wave function using a particular functional or combination of functionals, you can use the pdftname keyword, which has the same values as the dftname keyword.

Dispersion Corrections

For many of the functionals, dispersion corrections are available, and can be specified by appending the name of the dispersion correction to the functional name, separated by a dash. For example, to use the B3LYP functional with the D3 dispersion correction, set dftname=B3LYP-D3 in the Jaguar input file. The available dispersion corrections for each functional are listed in the functional keyword tables below.

Table 1. Available dispersion corrections for the dftname keyword.

Keyword Description References
D3 Grimme’s two-body dispersion correction doi:10.1063/1.3382344
D3(BJ) D3 correction with a Becke-Johnson damping function doi:10.1002/jcc.21759
D3M Modified D3 correction with revised damping paramaters doi:10.1021/acs.jpclett.6b00780
D3M(BJ) Modified D3 correction with revised damping parameters with a Becke-Johnson damping function doi:10.1021/acs.jpclett.6b00780
D4 Successor to the D3 correction, includes charge dependence and three-body effects doi:10.1063/1.5090222

Local Density Functionals

The following density functionals use the local density approximation (LDA). LDA functionals include only the electron density in the exchange-correlation potential.

Table 2. Local (LDA) functional names for the dftname keyword

Keyword Description References
HFS Slater local exchange, also known as Hartree-Fock-Slater
XALPHA Xα local exchange
SVWN Slater local exchange, Vosko-Wilk-Nusair (VWN) local correlation doi:10.1139/p80‑159
SVWN5 Slater local exchange, Vosko-Wilk-Nusair 5 (VWN5) local correlation doi:10.1139/p80‑159

Generalized-Gradient and Meta-GGA Density Functionals

Density functionals using the generalized-gradient approximation (GGA) include the gradient of the electron density in the exchange-correlation potential. Meta-GGA density functionals also include the second derivative (Laplacian) of the electron density.

Table 3. Gradient-corrected (GGA) and meta-GGA functional names for the dftname keyword

Keyword Description Level of Theory Dispersion Corrections References
HFB Slater local exchange, Becke 1988 non-local gradient correction to exchange GGA   doi:10.1103/PhysRevA.38.3098
HFPW Slater local exchange, Perdew-Wang 1991 GGA‑II nonlocal exchange GGA   doi:10.1103/PhysRevB.46.6671
BLYP Slater local exchange, Becke 1988 non-local gradient correction; Vosko-Wilk-Nusair (VWN) local correlation, Lee-Yang-Parr local and nonlocal correlation GGA D3, D3(BJ), D3M, D3M(BJ), D4 doi:10.1103/PhysRevA.38.3098
doi:10.1139/p80‑159
doi:10.1103/PhysRevB.37.785
doi:10.1016/0009‑2614(89)87234‑3
BPW91 Slater local exchange, Becke 1988 nonlocal gradient correction; Perdew-Wang 1991 GGA-II local and nonlocal correlation GGA D4 doi:10.1103/PhysRevA.38.3098
doi:10.1103/PhysRevB.46.6671
BP86 Slater local exchange, Becke 1988 nonlocal gradient correction; Perdew-Zunger 1981 local correlation, Perdew 1986 gradient correction GGA D3, D3(BJ), D3M, D3M(BJ), D4 doi:10.1103/PhysRevA.38.3098
doi:10.1103/PhysRevB.23.5048
doi:10.1103/PhysRevB.33.8822
doi:10.1103/PhysRevB.33.8822
BP86‑VWN5 Slater local exchange, Becke 1988 nonlocal gradient correction; Vosko-Wilk-Nusair 5 local correlation, Perdew 1986 gradient correction GGA   doi:10.1103/PhysRevA.38.3098
doi:10.1139/p80‑159
doi:10.1103/PhysRevB.33.8822
doi:10.1103/PhysRevB.33.8822
PWPW91 Slater local exchange, Perdew-Wang 1991 GGA‑II nonlocal exchange, local and nonlocal correlation GGA   doi:10.1103/PhysRevB.46.6671
HCTH407 Hamprecht-Cohen-Tozer-Handy functional including local and nonlocal exchange and correlation, reparametrized with a training set of 407 molecules by Boese and Handy GGA   doi:10.1063/1.1347371
PBE Perdew-Burke-Ernzerhof local and nonlocal exchange and correlation GGA D3, D3(BJ), D3M, D3M(BJ), D4 doi:10.1103/PhysRevLett.77.3865
doi:10.1103/PhysRevLett.78.1386
M06‑L Zhao and Truhlar gradient-corrected local functional meta-GGA D4 doi:10.1063/1.2370993
OLYP Slater local exchange, OPTX nonlocal exchange of Handy and Cohen; Lee-Yang-Parr local and nonlocal correlation GGA D3, D3(BJ), D4 doi:10.1080/00268970010018431
doi:10.1103/PhysRevB.37.785
doi:10.1016/0009‑2614(89)87234‑3
GAM Parameterization by Truhlar and coworkers similar to N12, with smoothness constraints to give better accuracy for molecules, particularly transition metal complexes GGA   doi:10.1021/ct3002656
N12 Parameterization by Peverati and Truhlar that combines gradient and density terms in a nonseparable manner, parametrized to give good accuracy for solid-state and molecular energies and structures GGA   doi:10.1021/ct3002656
MN12‑L Parameterization by Peverati and Truhlar that includes gradient and kinetic energy spin density functionals, with broad applicability meta-GGA   doi:10.1039/C2CP42025B
MN15‑L Reparametrization of the MN12-L functional against a broader database and with constraints to ensure smooth functions of geometry meta-GGA   doi:10.1021/acs.jctc.5b01082
TPSS Tao, Perdew, Staroverov, and Scuseria functional, defines exchange and correlation meta-GGA D4 doi:10.1103/PhysRevLett.91.146401
SCAN Strongly Constrained and Appropriately Normed functional, defines exchange and correlation meta-GGA D4 doi:10.1103/PhysRevLett.115.036402
PKZB Perdew, Kurth, Zupan, and Blaha functional, defines exchange and correlation meta-GGA   doi:10.1103/PhysRevLett.82.2544
SOGGA Zhao and Truhlar second-order GGA exchange, PBE correlation GGA   doi:10.1063/1.2912068
SOGGA11 Peverati, Zhao, and Truhlar improvement on SOGGA, defines exchange and correlation GGA   doi:10.1021/jz200616w
BOP Becke 1988 GGA exchange, BOP one-parameter progressive GGA correlation GGA   doi:10.1063/1.479012
GLYP Gill 1996 exchange with Lee-Yang-Parr correlation GGA D4 doi:10.1080/002689796173813
RPBE Hammer, Hansen, and Norskov modification of PBE exchange GGA D4 doi:10.1103/PhysRevB.59.7413
revPBE Zhang and Yang one-parameter modification of the PBE exchange GGA D4 doi:10.1103/PhysRevLett.80.890
revTPSS Revised version of the TPSS exchange functional, defines exchange and correlation meta-GGA D4 doi:10.1103/PhysRevLett.103.026403
KT2 GGA functional designed specifically for shielding constant calculations, defines exchange and correlation GGA   doi:10.1063/1.1590634
MGGA‑MS0 Sun, Bing, and Ruzsinszky Meta-GGA exchange derived from examining dependence on kinetic energy density, regTPSS correlation meta-GGA   doi:10.1063/1.4742312
MGGA‑MS1 MGGA-MS0 with modified empirical parameters, regTPSS correlation meta-GGA   doi:10.1063/1.4789414
MGGA‑MS2 MGGA-MS0 with modified empirical parameters, regTPSS correlation meta-GGA   doi:10.1063/1.4789414
rSCAN Regularized Strongly Constrained and Appropriately Normed functional, defines exchange and correlation meta-GGA D4 doi:10.1063/1.5094646
r2SCAN Regularized-restored Strongly Constrained and Appropriately Normed functional, defines exchange and correlation meta-GGA D3(BJ), D4 doi:10.1021/acs.jpclett.0c02405
B2PLYP Grimme and Neese Double Hybrid GGA functional GGA   doi:10.1063/1.2148954
B2GPPLYP Reparametrization of B2PLYP, trained to be 'General Purpose' (GP) GGA   doi:10.1021/jp801805p
DSD‑BLYP Kozuch, Gruzman, and Martin Double Hybrid modification of the BLYP GGA functional GGA   doi:10.1021/jp1070852
DSD‑PBEP86 Double hybrid pairing PBE exchange with the GGA P86 correlation functional GGA   doi:10.1039/C1CP22592H
PWPB95 Double hybrid combining PWP exchange with the Meta-GGA B95 correlation functional meta-GGA   doi:10.1021/ct100466k
B2K‑PLYP Double hybrid functional parametrized for good performance for kinetics GGA   doi:10.1021/jp710179r
B2T‑PLYP Double hybrid functional parametrized for good performance for thermodynamics GGA   doi:10.1021/jp710179r
DSD‑PBEB95 Double hybrid pairing PBE exchange with the Meta-GGA B95 correlation functional meta-GGA   doi:10.1002/jcc.23391
MPW2PLYP Double hybrid derived from B2PLYP by replacing B88 exchange with mPW exchange meta-GGA   doi:10.1039/B608478H
SCS‑B2GPPLYP Spin component scaled variant of B2GPPLYP GGA   doi:10.1021/acs.jctc.1c00535
SCS‑PBE‑QIDH Spin component scaled variant of PBE-QIDH GGA   doi:10.1021/acs.jctc.1c00535
SOS‑B2GPPLYP Scaled opposite spin variant of B2GPPLYP GGA   doi:10.1021/acs.jctc.1c00535
SOS‑PBE‑QIDH Scaled opposite spin variant of PBE-QIDH GGA   doi:10.1021/acs.jctc.1c00535
PBE‑QIDH Quadratic Integrand Double Hybrid (QIDH) derived from PBE GGA   doi:10.1063/1.4890314
PBE0‑DH Double Hybrid (QIDH) derived from PBE0 GGA   doi:10.1063/1.3604569

Hybrid Density Functionals

Hybrid density functionals are GGA or meta-GGA functionals that also include a part of Hartree-Fock (HF) exchange in their exchange-correlation potential.

Table 4. Hybrid functional names for the dftname keyword

Keyword Description Level of Theory Dispersion Corrections References
PBE0 Adamo and Barone functional based on PBE. 0.25 HF exchange, 0.75 PBE non-local exchange; Perdew-Burke-Ernzerhof local and nonlocal correlation GGA/hybrid D3, D3(BJ), D3M, D3M(BJ), D4 doi:10.1063/1.478522
doi:10.1103/PhysRevLett.77.3865
doi:10.1103/PhysRevLett.78.1386
B3LYP HF and Slater local exchange, Becke 1988 non-local gradient correction; Vosko-Wilk-Nusair local correlation, Lee-Yang-Parr local and nonlocal correlation GGA/hybrid D3, D3(BJ), D3M, D3M(BJ), D4 doi:10.1103/PhysRevA.38.3098
doi:10.1139/p80‑159
doi:10.1103/PhysRevB.37.785
doi:10.1016/0009‑2614(89)87234‑3
B3PW91 HF and Slater local exchange, Becke 1988 nonlocal gradient correction; Perdew-Wang 1991 GGA-II local and nonlocal correlation GGA/hybrid D3, D3(BJ), D4 doi:10.1103/PhysRevA.38.3098
doi:10.1103/PhysRevB.46.6671
B3P86 HF and Slater local exchange, Becke 1988 nonlocal gradient correction; Vosko-Wilk-Nusair local correlation, Perdew 1986 gradient correction GGA/hybrid D4 doi:10.1103/PhysRevA.38.3098
doi:10.1139/p80‑159
doi:10.1103/PhysRevB.33.8822
doi:10.1103/PhysRevB.33.8822
BHANDH 0.5 HF exchange, 0.5 Slater local exchange.
Note: The definition of this functional was changed in the 2020-4 release, to be made consistent with other QM programs. To reproduce the previous definition, use dftname=user-defined and set x_hf=0.5 x_slater=0.5 in the xcfunc section of the input file. 		    doi:10.1063/1.464304
BHANDHLYP 0.5 HF exchange, 0.5 Slater local exchange, Becke 1988 nonlocal gradient correction; Lee-Yang-Parr local and nonlocal correlation.
Note: The definition of this functional was changed in the 2020-4 release, to be made consistent with other QM programs. To reproduce the previous definition, use dftname=user-defined and set x_hf=0.5 x_slater=0.5 c_lyp=0.5 in the xcfunc section of the input file. 		GGA/hybrid   doi:10.1063/1.464304
doi:10.1103/PhysRevA.38.3098
doi:10.1103/PhysRevB.37.785
doi:10.1016/0009‑2614(89)87234‑3
B97 Becke 1997 hybrid functional GGA/hybrid   doi:10.1063/1.475007
B97‑D Modified Becke 1997 functional with Grimme long-range dispersion correction, useful for noncovalent interactions GGA/hybrid   doi:10.1063/1.475007
doi:10.1063/1.3382344
B97‑1 Reparametrization of Becke 1997 hybrid functional by Hamprecht, Cohen, Tozer, and Handy GGA/hybrid   doi:10.1063/1.475007
doi:10.1063/1.477267
B98 Becke 1998 hybrid including Laplacian of the density and kinetic energy density terms GGA/hybrid   doi:10.1063/1.476722
SB98 Schmider and Becke reparametrization of Becke 1998 functional GGA/hybrid   doi:10.1063/1.477481
doi:10.1063/1.476438
MPW1K Reoptimization of mPW1PW91 for prediction of barrier heights, by Lynch, Fast, Harris, and Truhlar GGA/hybrid   doi:10.1021/jp000497z
MPWB1K Zhao and Truhlar 2004 functional, optimized for reaction barriers and reaction energies meta-GGA/hybrid D3, D4 doi:10.1021/jp048147q
B1B95 Becke 1996 hybrid functional with 0.28 HF exchange meta-GGA/hybrid D3, D3(BJ), D4 doi:10.1063/1.470829
BB1K Zhao, Lynch and Truhlar reparametrization of Becke 1996 hybrid functional for kinetics (reaction barriers), with 0.42 HF exchange meta-GGA/hybrid   doi:10.1021/jp049908s
X3LYP Xu and Goddard extension of B3LYP to include Perdew-Wang 1991 exchange gradient correction, with exchange parametrized to fit Gaussian exchange density GGA/hybrid D4 doi:10.1103/PhysRevB.46.6671
doi:10.1073/pnas.0308730100
MPW1PW91 Hybrid with modification of Perdew-Wang exchange gradient correction by Adamo and Barone, 0.25 HF exchange, 0.75 Slater local exchange, Perdew-Wang 1991 gradient correction; correlation: Perdew-Wang 1991 GGA-II local and nonlocal correlation GGA/hybrid D4 doi:10.1103/PhysRevB.46.6671
doi:10.1063/1.475428
PWB6K Zhao and Truhlar reoptimization of MPWB1K functional for simultaneous accuracy of bond energies, barrier heights, and nonbonded interactions meta-GGA/hybrid   doi:10.1021/jp049908s
PW6B95 Zhao and Truhlar reoptimization of MPW1B95 functional for simultaneous accuracy of bond energies, barrier heights, and nonbonded interactions meta-GGA/hybrid D3, D3(BJ), D4 doi:10.1021/jp049908s
M05 Zhao, Schultz, and Truhlar hybrid parametrized for broad accuracy, including noncovalent interactions, kinetics, and interactions with metals meta-GGA/hybrid D3 doi:10.1063/1.2126975
doi:10.1021/ct0502763
M05‑2X Zhao, Schultz, and Truhlar hybrid with larger HF exchange component, similar to M05 but parametrized for nonmetals meta-GGA/hybrid D3 doi:10.1063/1.2126975
doi:10.1021/ct0502763
M06 Zhao and Truhlar functional, parametrized with metallic systems, for organometallic and inorganic chemistry and noncovalent interactions meta-GGA/hybrid D3, D4 doi:10.1007/s00214‑007‑0310‑x
M06‑2X Zhao and Truhlar functional, parametrized for nonmetals, for main-group thermochemistry, kinetics, noncovalent interactions, and electronic excitation energies to valence and Rydberg states meta-GGA/hybrid D3 doi:10.1007/s00214‑007‑0310‑x
M06‑HF Zhao and Truhlar functional with full HF exchange and M06 local functionals that eliminates long-range self-interaction meta-GGA/hybrid D3 doi:10.1021/jp066479k
O3LYP HF and Slater local exchange, OPTX nonlocal exchange of Handy and Cohen; Lee-Yang-Parr local and nonlocal correlation GGA/hybrid D4 doi:10.1080/00268970010018431
doi:10.1103/PhysRevB.37.785
doi:10.1016/0009‑2614(89)87234‑3
M08‑HX Zhao and Truhlar functional, constraining the reduced density gradient to exact exchange and correlation functional forms through second order, parametrized on a broad range of properties meta-GGA/hybrid   doi:10.1021/ct800246v
M08‑SO Zhao and Truhlar functional, similar to M08-HX meta-GGA/hybrid   doi:10.1021/ct800246v
MN15 Nonseparable gradient approximation from Truhlar and coworkers, with emphasis on multireference systems, barrier heights, noncovalent interactions and excitation energies     doi:10.1039/C6SC00705H
TPSSh 10% HF exchange + 90% TPSS exchange + TPSS correlation meta-GGA/hybrid D4 doi:10.1063/1.1626543
SCAN0 25% HF exchange + 75% SCAN exchange + SCAN correlation meta-GGA/hybrid   doi:10.1063/1.4940734
revTPSSh Revised version of the TPSSh exchange functional, defines exchange and correlation meta-GGA/hybrid D4 doi:10.1021/ct100488v
SOGGA11‑X Peverati and Truhlar 21-parameter functional with 40.15% HF exchange, defines exchange and correlation GGA/hybrid   doi:10.1063/1.3663871
MGGA‑MS2h 9% HF exchange, 91% MGGA-MS2 exchange, regTPSS correlation meta-GGA/hybrid   doi:10.1063/1.4789414

Double Hybrid Density Functionals

Table 5. Double hybrid functional names for the dftname keyword

Keyword Description Level of Theory Dispersion Corrections References
B2PLYP Grimme and Neese Double Hybrid GGA functional GGA   doi:10.1063/1.2148954
B2GPPLYP Reparametrization of B2PLYP, trained to be 'General Purpose' (GP) GGA   doi:10.1021/jp801805p
DSD‑BLYP Kozuch, Gruzman, and Martin Double Hybrid modification of the BLYP GGA functional GGA   doi:10.1021/jp1070852
DSD‑PBEP86 Double hybrid pairing PBE exchange with the GGA P86 correlation functional GGA   doi:10.1039/C1CP22592H
PWPB95 Double hybrid combining PWP exchange with the Meta-GGA B95 correlation functional meta-GGA   doi:10.1021/ct100466k
B2K‑PLYP Double hybrid functional parametrized for good performance for kinetics GGA   doi:10.1021/jp710179r
B2T‑PLYP Double hybrid functional parametrized for good performance for thermodynamics GGA   doi:10.1021/jp710179r
DSD‑PBEB95 Double hybrid pairing PBE exchange with the Meta-GGA B95 correlation functional meta-GGA   doi:10.1002/jcc.23391
MPW2PLYP Double hybrid derived from B2PLYP by replacing B88 exchange with mPW exchange meta-GGA   doi:10.1039/B608478H
RSX‑0DH Range separated exchange (RSX) PBE0 Double Hybrid (0DH) derived from PBE0 GGA   doi:10.1063/1.5097164
RSX‑QIDH Range separated exchange (RSX) Quadratic Integrand Double Hybrid (QIDH) derived from PBE GGA   doi:10.1063/1.5097164
wB2GPPLYP Range separated variant of B2GPPLYP GGA   doi:10.1021/acs.jctc.9b00013
wB2PLYP Range separated variant of B2PLYP GGA   doi:10.1021/acs.jctc.9b00013
wB88PP86 Range separated Becke88 exchange with P86 correlation GGA   doi:10.1021/acs.jctc.1c00535
wPBEPP86 Range separated PBE exchange with P86 correlation GGA   doi:10.1021/acs.jctc.1c00535
SCS‑B2GPPLYP Spin component scaled variant of B2GPPLYP GGA   doi:10.1021/acs.jctc.1c00535
SCS‑PBE‑QIDH Spin component scaled variant of PBE-QIDH GGA   doi:10.1021/acs.jctc.1c00535
SCS‑RSX‑QIDH Spin component scaled variant of RSX-QIDH GGA   doi:10.1021/acs.jctc.1c00535
SCS‑wB2GPPLYP Spin component scaled variant of wB2GPPLYP GGA   doi:10.1021/acs.jctc.1c00535
SCS‑wB88PP86 Spin component scaled variant of wB88PP86 GGA   doi:10.1021/acs.jctc.1c00535
SCS‑wPBEPP86 Spin component scaled variant of wPBEPP86 GGA   doi:10.1021/acs.jctc.1c00535
SOS‑B2GPPLYP Scaled opposite spin variant of B2GPPLYP GGA   doi:10.1021/acs.jctc.1c00535
SOS‑PBE‑QIDH Scaled opposite spin variant of PBE-QIDH GGA   doi:10.1021/acs.jctc.1c00535
SOS‑RSX‑QIDH Scaled opposite spin variant of RSX-QIDH GGA   doi:10.1021/acs.jctc.1c00535
SOS‑wB2GPPLYP Scaled opposite spin variant of wB2GPPLYP GGA   doi:10.1021/acs.jctc.1c00535
SOS‑wB88PP86 Scaled opposite spin variant of wB88PP86 GGA   doi:10.1021/acs.jctc.1c00535
SOS‑wPBEPP86 Scaled opposite spin variant of wPBEPP86 GGA   doi:10.1021/acs.jctc.1c00535
PBE‑QIDH Quadratic Integrand Double Hybrid (QIDH) derived from PBE GGA   doi:10.1063/1.4890314
PBE0‑DH Double Hybrid (QIDH) derived from PBE0 GGA   doi:10.1063/1.3604569

Long-Range Corrected Density Functionals

Long-range corrected functionals include long-range Hartree-Fock exchange in their exchange-correlation potentials. You can set the value for the range separation parameter w with the lrc-omega keyword, in bohr-1. The names of the modified versions of the exchange are prefixed with SR- or LR-.

Table 6. Long-range corrected functional names for the dftname keyword

Keyword Description Level of Theory Dispersion Corrections References
LRC‑BLYP Yanai, Tew, and Handy functional, short-range exchange Becke 88, long-range HF exchange; ω=0.33; LYP correlation GGA D4 doi:10.1103/PhysRevA.38.3098
doi:10.1103/PhysRevB.37.785
doi:10.1016/0009‑2614(89)87234‑3
doi:10.1016/j.cplett.2004.06.011
CAM‑B3LYP Yanai, Tew, and Handy functional, short-range exchange 0.19 HF, 0.81 Becke 88, long-range exchange 0.65 HF, 0.35 Becke 88; ω=0.33; LYP correlation GGA/hybrid D3, D3(BJ), D4 doi:10.1103/PhysRevA.38.3098
doi:10.1103/PhysRevB.37.785
doi:10.1016/0009‑2614(89)87234‑3
doi:10.1016/j.cplett.2004.06.011
uPBE PBE functional, short range exchange PBE, long range HF exchange; ω=0.30; PBE correlation GGA   doi:10.1103/PhysRevLett.77.3865
doi:10.1103/PhysRevLett.78.1386
uPBE0 PBE hybrid, short range exchange 0.25 HF, 0.75 PBE, long range HF exchange; ω=0.30; PBE correlation GGA/hybrid   doi:10.1103/PhysRevLett.77.3865
doi:10.1103/PhysRevLett.78.1386
wPBE Vydrov and Scuseria functional, short range exchange SR-PBE, long range HF exchange; ω=0.30 (NWChem value); PBE correlation.
Note: The value used in the original publication is ω=0.4. 		GGA D3, D3(BJ), D3M, D3M(BJ) doi:10.1103/PhysRevLett.77.3865
doi:10.1103/PhysRevLett.78.1386
doi:10.1063/1.2409292
wPBEH Rohrdanz, Martins, and Herbert hybrid, short range exchange 0.20 HF, 0.80 PBE, long range HF exchange; ω=0.20; PBE correlation GGA/hybrid   doi:10.1103/PhysRevLett.77.3865
doi:10.1103/PhysRevLett.78.1386
doi:10.1063/1.3073302
HSE03 Heyd, Scuseria, and Ernzerhof hybrid, short range exchange 0.25 HF, 0.75 PBE, long range HF exchange; ω=0.33 (NWChem value); PBE correlation.
Note: For the value used in the original publication, see the Erratum: doi:10.1063/1.2204597		 GGA D4 doi:10.1103/PhysRevLett.77.3865
doi:10.1103/PhysRevLett.78.1386
doi:10.1063/1.156406
HSE06 Heyd, Scuseria, and Ernzerhof hybrid, short range exchange 0.25 HF, 0.75 PBE; long range HF exchange; ω=0.11; PBE correlation GGA D4 doi:10.1103/PhysRevLett.77.3865
doi:10.1103/PhysRevLett.78.1386
doi:10.1063/1.2404663
M11 Peverati and Truhlar hybrid, short range exchange: 0.428 M11 and HF, long-range HF exchange; ω=0.25; M11 correlation meta-GGA/hybrid   doi:10.1021/jz201170d
M11‑L Peverati and Truhlar non-hybrid, short range exchange M11; long-range exchange M11; ω=0.25; M11-L correlation meta-GGA   doi:10.1021/jz201525m
wB97 Chai and Head-Gordon functional, short range exchange Becke 97; long-range HF exchange; ω=0.4; Becke 97 correlation GGA/hybrid D4 doi:10.1063/1.475007
doi:10.1063/1.2834918
wB97X Chai and Head-Gordon hybrid, short range exchange 0.16 Becke 97, HF; long-range HF exchange; ω=0.3; Becke 97 correlation.
Note: wB97X-D3(BJ) calculations use the wB97X-V kernel with a D3(BJ) correction, while xB97X-D4 calculations use the original wB97X kernel and its corresponding D4 correction. 		GGA/hybrid D3, D3(BJ), D4 doi:10.1063/1.475007
doi:10.1063/1.2834918
wB97X‑D Chai and Head-Gordon hybrid with Grimme long-range dispersion correction, short range exchange 0.22 Becke 97, HF; long-range HF exchange; ω=0.2; Becke 97 correlation GGA/hybrid   doi:10.1063/1.475007
doi:10.1039/B810189B
BNL Baer, Neuhauser, and Livshits functional. Short-range exchange: 90% SR-Savin; long-range exchange: HF; ω =0.3; LYP correlation GGA   doi:10.1103/PhysRevLett.94.043002
doi:10.1039/B617919C
MN12‑SX MN12-L functional with 0.25 HF short-range exchange, 0 long-range HF exchange (screened exchange) meta-GGA/hybrid D4 doi:10.1039/C2CP42576A
wB97M‑V Mardirossian and Head-Gordon combinatorially optimized, range-separated hybrid with VV10 nonlocal correlation meta-GGA/hybrid   doi:10.1063/1.4952647
wB97X‑V Mardirossian and Head-Gordon 10 parameter range-separated hybrid with VV10 nonlocal correlation GGA/hybrid   doi:10.1039/c3cp54374a
RSX‑0DH Range separated exchange (RSX) PBE0 Double Hybrid (0DH) derived from PBE0 GGA   doi:10.1063/1.5097164
RSX‑QIDH Range separated exchange (RSX) Quadratic Integrand Double Hybrid (QIDH) derived from PBE GGA   doi:10.1063/1.5097164
wB2GPPLYP Range separated variant of B2GPPLYP GGA   doi:10.1021/acs.jctc.9b00013
wB2PLYP Range separated variant of B2PLYP GGA   doi:10.1021/acs.jctc.9b00013
wB88PP86 Range separated Becke88 exchange with P86 correlation GGA   doi:10.1021/acs.jctc.1c00535
wPBEPP86 Range separated PBE exchange with P86 correlation GGA   doi:10.1021/acs.jctc.1c00535
SCS‑RSX‑QIDH Spin component scaled variant of RSX-QIDH GGA   doi:10.1021/acs.jctc.1c00535
SCS‑wB2GPPLYP Spin component scaled variant of wB2GPPLYP GGA   doi:10.1021/acs.jctc.1c00535
SCS‑wB88PP86 Spin component scaled variant of wB88PP86 GGA   doi:10.1021/acs.jctc.1c00535
SCS‑wPBEPP86 Spin component scaled variant of wPBEPP86 GGA   doi:10.1021/acs.jctc.1c00535
SOS‑RSX‑QIDH Scaled opposite spin variant of RSX-QIDH GGA   doi:10.1021/acs.jctc.1c00535
SOS‑wB2GPPLYP Scaled opposite spin variant of wB2GPPLYP GGA   doi:10.1021/acs.jctc.1c00535
SOS‑wB88PP86 Scaled opposite spin variant of wB88PP86 GGA   doi:10.1021/acs.jctc.1c00535
SOS‑wPBEPP86 Scaled opposite spin variant of wPBEPP86 GGA   doi:10.1021/acs.jctc.1c00535

Composite methods

The following density functionals are composite methods which use a pre-defined basis set and apply pre-defined corrections. These pre-defined parameters are described in the Description column.

Table 7. Composite methods for the dftname keyword

Keyword Description Level of Theory References
B97‑3c Grimme and coworkers composite method combining reparametrized B97 with short range basis (SRB) and D3(BJ) dispersion corrections. Uses def2-mTZVP basis. GGA doi:10.1063/1.5012601
r2SCAN‑3c Grimme and coworkers composite method combining r2SCAN with geometric counterpoise (gCP) and D4 dispersion corrections. Uses def2-mTZVPP basis. meta-GGA doi:10.1063/5.0040021
wB97X‑3c Grimme and coworkers composite method which replaces the VV10 kernel of wB97X-V with the D4 dispersion correction. Uses vDZP basis. GGA/hybrid doi:10.1063/5.0133026
PBEH‑3c Grimme and coworkers composite method combining reparametrized PBEh with geometric counterpoise (gCP) and D3(BJ) dispersion corrections. Uses def2-mSVP basis. GGA/hybrid doi:10.1063/1.4927476
HF‑3c Grimme and coworkers composite method combining Hartree-Fock with short range basis (SRB), geometric counterpoise (gCP), and D3(BJ) dispersion corrections. Uses MINIX basis.   doi:10.1002/jcc.23317

Other DFT Functional Keywords

You can combine the functional name strings listed in Table 8 to construct the dftname keyword. For example, dftname=bp86 specifies the BP86 functional, and is a combination of b for exchange and p86 for correlation. This is a way of combining functionals to form a particular combination, though you can’t specify the coefficients. If you also want to modify the various coefficients of the exchange and correlation functionals, see The xcfunc Section of the Jaguar Input File.

Table 8. Functional name strings for construction of the dftname keyword
Name String Functional Description

s

Slater local exchange

xa

Xα local exchange

b

Becke 1988 nonlocal exchange, Slater local exchange

g96

Gill's gradient-corrected exchange functional [302]

pw

Perdew-Wang 1991 GGA-II nonlocal exchange, Slater local exchange

vwn

Vosko-Wilk-Nusair local correlation

vwn5

Vosko-Wilk-Nusair 5 local correlation

pl

Perdew-Zunger 1981 local correlation

p86

Perdew-Zunger 1981 local correlation, Perdew 1986 nonlocal gradient correction

pw91

Perdew-Wang GGA‑II 1991 local and nonlocal correlation

lyp

Lee-Yang-Parr local and nonlocal correlation

Single Point Energy Examples

Note: Important Jaguar defaults for energies include (1) gas-phase (no solvent), (2) utilization of molecular point group symmetry, (3) utilization of pseudo-spectral fitting, (4) numerical integration with DFT grid sizes equivalent to gdftgrad=-12, gdftmed=-10, gdftfine=-11.

Example input file (ene-default-0001.in):

&gen
dftname=B3LYP-D3
basis=6-31G**
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=ene_default_0001 ene-default-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: ene-default-0001.in
Output files