Comprehensive Collection of Density Functionals
In 2017, a comprehensive review of exchange-correlation functionals ("Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals") was published by Narbe Mardirossian and Martin Head-Gordon, and this extensive suite of functionals is available in Q-Chem. Additional functionals including M06-SX, revM06, and revM11 have been added since the publication of that review.
The table below summarizes density functionals currently available in Q-Chem (functionals in boldface are widely used and recommended). A full description of these functionals, including citations to original literature, can be found in the Overview of Available Functionals section of the Q-Chem User's Manual. In the table below, these functionals are arranged according to the “Jacob’s Ladder” taxonomy.
| Available density functionals | |
|---|---|
| Rung 1 Local spin-density approximation (LSDA) |
Exchange: Slater, SR_LSDA
Correlation: PW92, VWN5, srVWN, Liu-Parr, PK09, PW92RPA, srPW92, PZ81, VWN1, VWN1RPA, VWN2, VWN3, VWN4, Wigner
Exchange-correlation: SPW92, LDA, SVWN5
|
| Rung 2 Generalized gradient approximation (GGA) |
Exchange: PBE, B88, revPBE, AK13, B86, G96, mB86, mPW91, μB88, μPBE, srPBE, optB88, OPTX, PBEsol, PW86, PW91, RPBE, rPW86, SOGGA, ωPBE
Correlation: PBE, LYP, P86, P86VWN5, PBEloc, PBEsol, srPBE, PW91, regTPSS
Exchange-correlation: B97-D3(0), B97-D, PBE, BLYP, revPBE, BEEF-vdW, BOP, BP86, BP86VWN, BPBE, EDF1, EDF2, GAM, HCTH/93, HCTH/120, HCTH/147, HCTH/407, HLE16, KT1, KT2, KT3, mPW91, N12, OLYP, PBEOP, PBEsol, PW91, RPBE, rVV10, SOGGA, SOGGA11, VV10
|
| Rung 3 Meta-GGA |
Exchange: TPSS, revTPSS, BLOC, modTPSS, oTPSS, PBE-GX, PKZB, regTPSS, SCAN, TM
Correlation: TPSS, revTPSS, B95, oTPSS, PK06, PKZB, SCAN, TM, TPSSloc
Exchange-correlation: B97M-V, B97M-rV, M06-L, TPSS, revTPSS, BLOC, M11-L, mBEEF, MGGA_MS0, MGGA_MS1, MGGA_MS2, MGGA_MVS, MN12-L, MN15-L, oTPSS, PKZB, revM06-L, SCAN, τ-HCTH, TM, VSXC
|
| Rung 4 Global hybrid GGA functionals |
B3LYP, PBE0, revPBE0, B97, B1LYP, B1PW91, B3LYP5, B3P86, B1LYP, B1PW91, B3LYP5, B3P86, B3PW91, B5050LYP, B97-1, B97-2, B97-3, B97-K, BHHLYP, HFLYP, MPW1K, MPW1LYP, MPW1PBE, MPW1PW91, O3LYP, PBEh-3c, PBE50, SOGGA11-X, WC04, WP04, X3LYP
|
| Rung 4 Global hybrid meta-GGA functionals |
M06-2X, M08-HX, TPSSh, revTPSSh, B1B95, B3TLAP, BB1K, BMK, dlDF, M05, M05-2X, M06, M06-HF, M08-SO, MGGA_MS2h, MGGA_MVSh, MN15, MPW1B95, MPWB1K, PW6B95, PWB6K, revM06, SCAN0, τ-HCTHh, TPSS0
|
| Rung 4 Range-separated hybrid GGA functionals |
ωB97X-V, ωB97X-D3, ωB97X-D, CAM-B3LYP, CAM-QTP00, CAM-QTP01, HSE-HJS, LC-rVV10, LC-VV10, LC-ωPBE08, LRC-μBOP, LRC-ωPBE, LRC-ωPBEh, N12-SX, rCAM-B3LYP, ωB97, ωB97X, ωB97X-rV
|
| Rung 4 Range-separated hybrid meta-GGA functionals |
ωB97M-V, M06-SX, M11, MN12-SX, revM11, ωB97M-rV, ωM05-D, ωM06-D3
|
| Rung 5 Double hybrid GGA functionals |
DSD-PBEPBE-D3, ωB97X-2(LP), ωB97X-2(TQZ), XYG3, XYGJ-OS, B2PLYP, B2GPPLYP, DSD-PBEP86-D3, LS1DH-PBE, PBE-QIDH, PBE0-2, PBE0-DH
|
| Rung 5 Double hybrid meta-GGA functionals |
ωB97M(2), PTPSS-D3, DSD-PBEB95-D3, PWPB95-D3
|
| Specialized density functionals |
SRC1-R1, SRC1-R2, SRC2-R1, SRC2-R2, BR89, B94, B94hyb, BR89B94h, BRSC, MB05, B05, BM05(XC), PSTS, MCY2
|