DFT Functionals

All Available

DFT functionals available in PSI4

Name

Description

GGA?

Meta?

X_LRC?

X_Hybrid?

C_LRC?

C_Hybrid?

C_SCS? SS/OS

Dispersion?

Dispersion Description

B1LYP

B1LYP Hyb-GGA Exchange-Correlation Functional

Y

0.250000

B1LYP-D3BJ

B1LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

B1PW91

B1PW91 Hyb-GGA Exchange-Correlation Functional

Y

0.250000

B1WC

B1WC Hyb-GGA Exchange-Correlation Functional

Y

0.160000

B2GPPLYP

B2GPPLYP Double Hybrid Exchange-Correlation Functional

Y

0.650000

0.360000

B2GPPLYP-D3BJ

B2GPPLYP Double Hybrid Exchange-Correlation Functional

Y

0.650000

0.360000

Y

B2GPPLYP-NL

B2GPPLYP Double Hybrid Exchange-Correlation Functional

Y

0.650000

0.360000

B2PLYP

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

B2PLYP-D3BJ

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

Y

B2PLYP-D3MBJ

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

Y

B2PLYP-NL

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

B3LYP

B3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B3LYP-D3BJ

B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B3LYP-D3MBJ

B3LYP-d3mbj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B3LYP-NL

B3LYP-nl Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B3LYP5

B3LYP5 Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B3LYPS

B3LYPs Hyb-GGA Exchange-Correlation Functional

Y

0.150000

B3P86

B3P86 Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B3P86-D3BJ

B3P86-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B3PW91

B3PW91 Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B3PW91-D3BJ

B3PW91-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B3PW91-NL

B3PW91-nl Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B5050LYP

B5050LYP Hyb-GGA Exchange-Correlation Functional

Y

0.500000

B86B95

B86B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

B86BPBE

B86BPBE GGA Exchange-Correlation Functional

Y

B88B95

B88B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

B88B95-D3BJ

B88B95-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

Y

B97-0

B97-0 Hyb-GGA Exchange-Correlation Functional

Y

0.194300

B97-1

B97-1 Hyb-GGA Exchange-Correlation Functional

Y

0.210000

B97-1-D3BJ

B97-1-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.210000

Y

B97-1P

B97-1p Hyb-GGA Exchange-Correlation Functional

Y

0.150000

B97-2

B97-2 Hyb-GGA Exchange-Correlation Functional

Y

0.210000

B97-2-D3BJ

B97-2-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.210000

Y

B97-3

B97-3 Hyb-GGA Exchange-Correlation Functional

Y

0.269288

B97-D

B97-D GGA Exchange-Correlation Functional

Y

Y

B97-D3BJ

B97-D3BJ GGA Exchange-Correlation Functional

Y

Y

B97-D3MBJ

B97-D3MBJ GGA Exchange-Correlation Functional

Y

Y

B97-GGA1

B97-GGA1 GGA Exchange-Correlation Functional

Y

B97-K

B97-K Hyb-GGA Exchange-Correlation Functional

Y

0.420000

B97M-D3BJ

B97M-V with D3(BJ) instead of VV10 dispersion

Y

Y

Y

B97M-V

B97M-V GGA Exchange-Correlation Functional

Y

Y

BB1K

BB1K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.420000

BHANDH

BHandH Hyb-GGA Exchange-Correlation Functional

Y

0.500000

BHANDHLYP

BHandHLYP Hyb-GGA Exchange-Correlation Functional

Y

0.500000

BLYP

BLYP GGA Exchange-Correlation Functional

Y

BLYP-D3BJ

BLYP GGA Exchange-Correlation Functional

Y

Y

BLYP-D3MBJ

BLYP GGA Exchange-Correlation Functional

Y

Y

BLYP-NL

BLYP GGA Exchange-Correlation Functional

Y

BMK

BMK Hybrid Meta-GGA XC Functional for kinetics

Y

Y

0.420000

BMK-D3BJ

BMK Hybrid Meta-GGA XC Functional for kinetics

Y

Y

0.420000

Y

BOP

BOP GGA Exchange-Correlation Functional

Y

BOP-D3BJ

BOP GGA Exchange-Correlation Functional

Y

Y

BP86

BP86 GGA Exchange-Correlation Functional

Y

BP86-D3BJ

BP86 GGA Exchange-Correlation Functional

Y

Y

BP86-D3MBJ

BP86 GGA Exchange-Correlation Functional

Y

Y

BP86-NL

BP86 GGA Exchange-Correlation Functional

Y

BP86-VWN

BP86 GGA XC Functional based on VWN5 corr. & more accurate ftilde value

Y

CAM-B3LYP

CAM-B3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.330000

0.190000

CAM-B3LYP-D3BJ

CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.330000

0.190000

Y

CAM-LDA0

CAM-LDA0 Exchange-Correlation Functional

0.333333

0.250000

CAP0

CAP0 Hyb-GGA Exchange-Correlation Functional

Y

0.750000

CORE-DSD-BLYP

DSD-BLYP SCS Double Hybrid XC Functional (full-core param.)

Y

0.690000

1.000000

0.370000 / 0.460000

Y

CORE-DSD-BLYP-D3BJ

DSD-BLYP SCS Double Hybrid XC Functional (full-core param.)

Y

0.690000

1.000000

0.370000 / 0.460000

Y

DLDF

Dispersionless Hybrid Meta-GGA XC Functional

Y

Y

0.614413

DLDF+D09

Dispersionless Hybrid Meta-GGA XC Functional

Y

Y

0.614413

DLDF+D10

Dispersionless Hybrid Meta-GGA XC Functional

Y

Y

0.614413

DSD-BLYP

DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected)

Y

0.750000

1.000000

0.600000 / 0.460000

DSD-BLYP-D3BJ

DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.710000

1.000000

0.400000 / 0.470000

Y

DSD-BLYP-NL

DSD-BLYP-NL (D3BJ,FC parameters) VV10 SCS Double Hybrid XC Functional

Y

0.710000

1.000000

0.400000 / 0.470000

DSD-PBEB95

DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected)

Y

Y

0.690000

1.000000

0.220000 / 0.480000

DSD-PBEB95-D3BJ

DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional

Y

Y

0.660000

1.000000

0.090000 / 0.460000

Y

DSD-PBEB95-NL

DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional

Y

Y

0.660000

1.000000

0.090000 / 0.460000

DSD-PBEP86

DSD-PBEP86 SCS Double Hybrid XC Functional (not dispersion corrected)

Y

0.720000

1.000000

0.360000 / 0.510000

DSD-PBEP86-D3BJ

DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.690000

1.000000

0.220000 / 0.520000

Y

DSD-PBEP86-NL

DSD-PBEP86-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional

Y

0.690000

1.000000

0.220000 / 0.520000

DSD-PBEPBE

DSD-PBEPBE SCS Double Hybrid XC Functional (not dispersion corrected)

Y

0.720000

1.000000

0.310000 / 0.540000

DSD-PBEPBE-D3BJ

DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.680000

1.000000

0.130000 / 0.550000

Y

DSD-PBEPBE-NL

DSD-PBEPBE-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional

Y

0.680000

1.000000

0.130000 / 0.550000

EDF1

EDF1 GGA Exchange-Correlation Functional

Y

EDF2

EDF2 Hyb-GGA Exchange-Correlation Functional

Y

0.169500

FT97

FT97 GGA Exchange-Correlation Functional

Y

GAM

GAM GGA Minessota Exchange-Correlation Functional

Y

HCTH120

HCTH120 GGA Exchange-Correlation Functional

Y

HCTH120-D3BJ

HCTH120-d3bj GGA Exchange-Correlation Functional

Y

Y

HCTH147

HCTH147 GGA Exchange-Correlation Functional

Y

HCTH407

HCTH407 GGA Exchange-Correlation Functional

Y

HCTH407-D3BJ

HCTH407-d3bj GGA Exchange-Correlation Functional

Y

Y

HCTH407P

HCTH407P GGA Exchange-Correlation Functional

Y

HCTH93

HCTH93 GGA Exchange-Correlation Functional

Y

HCTHP14

HCTHP14 GGA Exchange-Correlation Functional

Y

HCTHP76

HCTHP76 GGA Exchange-Correlation Functional

Y

HF

1.000000

HF+D

1.000000

HF-D3BJ

1.000000

Y

HF-D3MBJ

1.000000

Y

HF-NL

Y

1.000000

HF3C

Hartree Fock based 3C composite method with minimal basis set, gCP and D3(BJ)

1.000000

HJS-B88

HJS-B88 Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HJS-B97X

HJS-B97X Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HJS-PBE

HJS-PBE Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HJS-PBE-SOL

HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HPBEINT

HPBEINT Hyb-GGA Exchange-Correlation Functional

Y

0.166667

HSE03

HSE03 Hyb-GGA Exchange-Correlation Functional

Y

0.106066

0.250000

HSE03-D3BJ

HSE03-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.106066

0.250000

Y

HSE06

HSE06 Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HSE06-D3BJ

HSE06-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

Y

KSDT

KSDT Exchange-Correlation Functional

KT2

KT2 GGA Exchange-Correlation Functional

Y

LC-BOP

LC-BOP GGA Exchange-Correlation Functional

Y

0.470000

LC-VV10

LC-VV10 GGA Exchange-Correlation Functional

Y

0.450000

LDA0

LDA0 Exchange-Correlation Functional

0.250000

LRC-WPBE

LRC-WPBE GGA Exchange-Correlation Functional

Y

0.300000

LRC-WPBEH

LRC-wPBEh Hyb-GGA Exchange-Correlation Functional

Y

0.200000

0.200000

M05

M05 Meta-GGA XC Functional

Y

Y

0.280000

M05-2X

Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional

Y

Y

0.560000

M06

M06 Meta-GGA XC Functional

Y

Y

0.270000

M06-2X

Hybrid M06-2X Meta-GGA XC Functional

Y

Y

0.540000

M06-HF

Minnesota M06-HF Hybrid XC Functional

Y

Y

1.000000

M06-L

M06-L Meta-GGA XC Functional

Y

Y

M08-HX

Minnesota M08-HX Hybrid XC Functional

Y

Y

0.522300

M08-SO

Minnesota M08-SO Hybrid XC Functional

Y

Y

0.567900

M11

M11 Meta-GGA XC Functional

Y

Y

0.250000

0.428000

M11-D3BJ

M11 Meta-GGA XC Functional

Y

Y

0.250000

0.428000

Y

M11-L

M11-L Meta-GGA XC Functional

Y

Y

M11-L-D3BJ

M11-L Meta-GGA XC Functional

Y

Y

Y

MB3LYP-RC04

MB3LYP-RC04 Hyb-GGA Exchange-Correlation Functional

Y

0.200000

MGGA_MS0

MGGA_MS0 Meta-GGA XC Functional

Y

Y

MGGA_MS1

MGGA_MS1 Meta-GGA XC Functional

Y

Y

MGGA_MS2

MGGA_MS2 Meta-GGA XC Functional

Y

Y

MGGA_MS2H

MGGA_MS2h Hybrid Meta-GGA XC Functional

Y

Y

0.090000

MGGA_MVS

MGGA_MVS Meta-GGA XC Functional

Y

Y

MGGA_MVSH

MGGA_MV2h Hybrid Meta-GGA XC Functional

Y

Y

0.250000

MN12-L

MN12-L Meta-GGA XC Functional

Y

Y

MN12-L-D3BJ

MN12-L Meta-GGA XC Functional

Y

Y

Y

MN12-SX

MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional

Y

Y

0.110000

0.250000

MN12-SX-D3BJ

MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional

Y

Y

0.110000

0.250000

Y

MN15

MN15 Hybrid Meta-GGA Exchange-Correlation Functional

Y

Y

0.440000

MN15-D3BJ

MN15 Hybrid Meta-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

MN15-L

MN15-L Meta-GGA XC Functional

Y

Y

MOHLYP

MOHLYP GGA Exchange-Correlation Functional

Y

MOHLYP2

MOHLYP2 GGA Exchange-Correlation Functional

Y

MP2D

1.000000

1.000000

MP2MP2

1.000000

1.000000

MPW1B95

mPW1B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

MPW1B95-D3BJ

mPW1B95-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

Y

MPW1K

mPW1K Hyb-GGA Exchange-Correlation Functional

Y

0.428000

MPW1LYP

mPW1LYP Hybrid GGA Exchange-Correlation Functional

Y

0.250000

MPW1PBE

mPW1PBE Hybrid GGA Exchange-Correlation Functional

Y

0.250000

MPW1PW

mPW1PW Hyb-GGA Exchange-Correlation Functional

Y

0.250000

MPW1PW-D3BJ

mPW1PW-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

MPW3LYP

mPW3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.218000

MPW3PW

mPW3PW Hyb-GGA Exchange-Correlation Functional

Y

0.200000

MPWB1K

mPWB1K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.440000

MPWB1K-D3BJ

mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

MPWLYP1M

mPWLYP1M Hyb-GGA Exchange-Correlation Functional

Y

0.050000

MPWLYP1W

mPWLYP1W GGA Exchange-Correlation Functional

Y

MPWPW

mPWPW GGA Exchange-Correlation Functional

Y

N12

N12 nonseparable GGA Exchange-Correlation Functional

Y

N12-D3BJ

N12 nonseparable GGA Exchange-Correlation Functional

Y

Y

N12-SX

N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional

Y

0.110000

0.250000

N12-SX-D3BJ

N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional

Y

0.110000

0.250000

Y

O3LYP

O3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.116100

O3LYP-D3BJ

O3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.116100

Y

OBLYP-D

OBLYP-D GGA Exchange-Correlation Functional

Y

Y

OP-PBE

BP86 GGA Exchange-Correlation Functional

Y

OPBE-D

OPBE-D GGA Exchange-Correlation Functional

Y

Y

OPWLYP-D

OPWLYP-D GGA Exchange-Correlation Functional

Y

Y

OTPSS-D

OTPSS-D GGA Exchange-Correlation Functional

Y

Y

Y

PBE

PBE GGA Exchange-Correlation Functional

Y

PBE-D3BJ

PBE GGA Exchange-Correlation Functional

Y

Y

PBE-D3MBJ

PBE GGA Exchange-Correlation Functional

Y

Y

PBE-NL

PBE GGA Exchange-Correlation Functional

Y

PBE-SOL

Perdew, Burke & Ernzerhof exchange (solids)

Y

PBE-SOL-D3BJ

Perdew, Burke & Ernzerhof exchange (solids)

Y

Y

PBE0

PBE0 Hyb-GGA Exchange-Correlation Functional

Y

0.250000

PBE0-13

PBE0-13 Hyb-GGA Exchange-Correlation Functional

Y

0.333333

PBE0-2

PBE0-2 Double Hybrid Exchange-Correlation Functional

Y

0.793701

0.500000

PBE0-D3BJ

PBE0-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

PBE0-D3MBJ

PBE0-d3mbj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

PBE0-DH

PBE0-DH Double Hybrid Exchange-Correlation Functional

Y

0.500000

0.125000

Y

PBE0-DH-D3BJ

PBE0-DH Double Hybrid Exchange-Correlation Functional

Y

0.500000

0.125000

Y

PBE0-NL

PBE0-nl Hyb-GGA Exchange-Correlation Functional

Y

0.250000

PBE1W

PBE1W GGA Exchange-Correlation Functional

Y

PBE50

PBE50 Hybrid GGA Exchange-Correlation Functional

Y

0.500000

PBEH3C

PBE Hybrid based 3C composite method with a small basis set, gCP and D3(BJ)

Y

0.420000

PBELYP1W

PBELYP1W GGA Exchange-Correlation Functional

Y

PKZB

PKZB Meta-GGA XC Functional

Y

Y

PTPSS

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

PTPSS-D3BJ

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

Y

PW6B95

PW6B95 Hybrid Meta-GGA XC Functional

Y

Y

0.280000

PW6B95-D3BJ

PW6B95 Hybrid Meta-GGA XC Functional

Y

Y

0.280000

Y

PW86B95

PW86B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.290000

PW86PBE

PW86PBE GGA Exchange-Correlation Functional

Y

PW91

PW91 GGA Exchange-Correlation Functional

Y

PW91-D3BJ

PW91 GGA Exchange-Correlation Functional

Y

Y

PWB6K

PWB6K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.460000

PWB6K-D3BJ

PWB6K-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.460000

Y

PWPB95

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

PWPB95-D3BJ

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

Y

PWPB95-NL

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

REVB3LYP

revB3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.200000

REVM06-L

Revised M06-L Meta-GGA XC Functional

Y

Y

REVPBE

revPBE GGA Exchange-Correlation Functional

Y

REVPBE-D3BJ

revPBE GGA Exchange-Correlation Functional

Y

Y

REVPBE-NL

revPBE GGA Exchange-Correlation Functional

Y

REVPBE0

revPBE0 Hybrid GGA Exchange-Correlation Functional

Y

0.250000

REVPBE0-D3BJ

revPBE0 Hybrid GGA Exchange-Correlation Functional

Y

0.250000

Y

REVPBE0-NL

revPBE0 Hybrid GGA Exchange-Correlation Functional

Y

0.250000

REVSCAN

Revised SCAN Meta-GGA XC Functional

Y

Y

REVSCAN0

Revised SCAN0 Hybrid Meta-GGA XC Functional

Y

Y

0.250000

REVTPSS

revised TPSS Meta-GGA XC Functional

Y

Y

REVTPSS-D3BJ

revised TPSS Meta-GGA XC Functional

Y

Y

Y

REVTPSS-NL

revised TPSS Meta-GGA XC Functional

Y

Y

REVTPSSH

revTPSSh Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

REVTPSSH-D3BJ

revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

RPBE

RPBE GGA Exchange-Correlation Functional

Y

RPBE-D3BJ

RPBE GGA Exchange-Correlation Functional

Y

Y

SB98-1A

SB98-1a Hyb-GGA Exchange-Correlation Functional

Y

0.229015

SB98-1B

SB98-1b Hyb-GGA Exchange-Correlation Functional

Y

0.199352

SB98-1C

SB98-1c Hyb-GGA Exchange-Correlation Functional

Y

0.192416

SB98-2A

SB98-2a Hyb-GGA Exchange-Correlation Functional

Y

0.232055

SB98-2B

SB98-2b Hyb-GGA Exchange-Correlation Functional

Y

0.237978

SB98-2C

SB98-2c Hyb-GGA Exchange-Correlation Functional

Y

0.219847

SCAN

SCAN Meta-GGA XC Functional

Y

Y

SCAN-D3BJ

SCAN Meta-GGA XC Functional

Y

Y

Y

SCAN0

SCAN0 Hybrid Meta-GGA XC Functional

Y

Y

0.250000

SOGGA

SOGGA Exchange + PBE Correlation Functional

Y

SOGGA11

SOGGA11 Exchange-Correlation Functional

Y

SOGGA11-X

SOGGA11-X Hybrid Exchange-Correlation Functional

Y

0.401500

SOGGA11-X-D3BJ

SOGGA11-X Hybrid Exchange-Correlation Functional

Y

0.401500

Y

SVWN

SVWN3 (RPA) LSDA Functional

T-HCTH

Tau HCTH Meta-GGA XC Functional

Y

Y

T-HCTH-D3BJ

Tau HCTH Meta-GGA XC Functional

Y

Y

Y

T-HCTHH

Hybrid Tau HCTH Meta-GGA XC Functional

Y

Y

0.150000

TETER93

TETER93 Exchange-Correlation Functional

TH-FC

TH-FC GGA Exchange-Correlation Functional

Y

TH-FCFO

TH-FCFO GGA Exchange-Correlation Functional

Y

TH-FCO

TH-FCO GGA Exchange-Correlation Functional

Y

TH-FL

TH-FL GGA Exchange-Correlation Functional

Y

TH1

TH1 GGA Exchange-Correlation Functional

Y

TH2

TH2 GGA Exchange-Correlation Functional

Y

TH3

TH3 GGA Exchange-Correlation Functional

Y

TH4

TH4 GGA Exchange-Correlation Functional

Y

TPSS

TPSS Meta-GGA XC Functional

Y

Y

TPSS-D3BJ

TPSS Meta-GGA XC Functional

Y

Y

Y

TPSS-NL

TPSS Meta-GGA XC Functional

Y

Y

TPSSH

TPSSh Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

TPSSH-D3BJ

TPSSh-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

TPSSH-NL

TPSSh-nl Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

TPSSLYP1W

TPSSLYP1W GGA Exchange-Correlation Functional

Y

Y

TUNED-CAM-B3LYP

TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.150000

0.079900

VSXC

VSXC Meta-GGA XC Functional

Y

Y

VV10

VV10 GGA Exchange-Correlation Functional

Y

WB97

wB97 GGA Exchange-Correlation Functional

Y

0.400000

WB97M-D3BJ

wB97M-V with D3(BJ) instead of VV10 dispersion

Y

Y

0.300000

0.150000

Y

WB97M-V

wB97M-V Hyb-GGA Exchange-Correlation Functional

Y

Y

0.300000

0.150000

WB97X

wB97X Hyb-GGA Exchange-Correlation Functional

Y

0.300000

0.157706

WB97X-D

wB97X-D Hyb-GGA Exchange-Correlation Functional

Y

0.200000

0.222036

Y

WB97X-D3BJ

wB97X-V with D3(BJ) instead of VV10 dispersion

Y

0.300000

0.167000

Y

WB97X-V

wB97X-V Hyb-GGA Exchange-Correlation Functional

Y

0.300000

0.167000

WPBE

PBE SR-XC Functional (HJS Model)

Y

0.400000

WPBE-D3BJ

PBE SR-XC Functional (HJS Model)

Y

0.400000

Y

WPBE-D3MBJ

PBE SR-XC Functional (HJS Model)

Y

0.400000

Y

WPBE0

PBE0 SR-XC Functional (HJS Model)

Y

0.300000

0.250000

X1B95

X1B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.300000

X3LYP

X3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.218000

X3LYP-D3BJ

X3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.218000

Y

XB1K

XB1K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.430000

XLYP

XLYP GGA Exchange-Correlation Functional

Y

XLYP-D3BJ

XLYP-d3bj GGA Exchange-Correlation Functional

Y

Y

ZLP

ZLP GGA Exchange-Correlation Functional

Y

Y

GGA

GGA functionals available in PSI4

Name

Description

GGA?

Meta?

X_LRC?

X_Hybrid?

C_LRC?

C_Hybrid?

C_SCS? SS/OS

Dispersion?

Dispersion Description

B86BPBE

B86BPBE GGA Exchange-Correlation Functional

Y

B97-D

B97-D GGA Exchange-Correlation Functional

Y

Y

B97-D3BJ

B97-D3BJ GGA Exchange-Correlation Functional

Y

Y

B97-D3MBJ

B97-D3MBJ GGA Exchange-Correlation Functional

Y

Y

B97-GGA1

B97-GGA1 GGA Exchange-Correlation Functional

Y

BLYP

BLYP GGA Exchange-Correlation Functional

Y

BLYP-D3BJ

BLYP GGA Exchange-Correlation Functional

Y

Y

BLYP-D3MBJ

BLYP GGA Exchange-Correlation Functional

Y

Y

BLYP-NL

BLYP GGA Exchange-Correlation Functional

Y

BOP

BOP GGA Exchange-Correlation Functional

Y

BOP-D3BJ

BOP GGA Exchange-Correlation Functional

Y

Y

BP86

BP86 GGA Exchange-Correlation Functional

Y

BP86-D3BJ

BP86 GGA Exchange-Correlation Functional

Y

Y

BP86-D3MBJ

BP86 GGA Exchange-Correlation Functional

Y

Y

BP86-NL

BP86 GGA Exchange-Correlation Functional

Y

BP86-VWN

BP86 GGA XC Functional based on VWN5 corr. & more accurate ftilde value

Y

EDF1

EDF1 GGA Exchange-Correlation Functional

Y

FT97

FT97 GGA Exchange-Correlation Functional

Y

GAM

GAM GGA Minessota Exchange-Correlation Functional

Y

HCTH120

HCTH120 GGA Exchange-Correlation Functional

Y

HCTH120-D3BJ

HCTH120-d3bj GGA Exchange-Correlation Functional

Y

Y

HCTH147

HCTH147 GGA Exchange-Correlation Functional

Y

HCTH407

HCTH407 GGA Exchange-Correlation Functional

Y

HCTH407-D3BJ

HCTH407-d3bj GGA Exchange-Correlation Functional

Y

Y

HCTH407P

HCTH407P GGA Exchange-Correlation Functional

Y

HCTH93

HCTH93 GGA Exchange-Correlation Functional

Y

HCTHP14

HCTHP14 GGA Exchange-Correlation Functional

Y

HCTHP76

HCTHP76 GGA Exchange-Correlation Functional

Y

KT2

KT2 GGA Exchange-Correlation Functional

Y

MOHLYP

MOHLYP GGA Exchange-Correlation Functional

Y

MOHLYP2

MOHLYP2 GGA Exchange-Correlation Functional

Y

MPWLYP1W

mPWLYP1W GGA Exchange-Correlation Functional

Y

MPWPW

mPWPW GGA Exchange-Correlation Functional

Y

N12

N12 nonseparable GGA Exchange-Correlation Functional

Y

N12-D3BJ

N12 nonseparable GGA Exchange-Correlation Functional

Y

Y

OBLYP-D

OBLYP-D GGA Exchange-Correlation Functional

Y

Y

OP-PBE

BP86 GGA Exchange-Correlation Functional

Y

OPBE-D

OPBE-D GGA Exchange-Correlation Functional

Y

Y

OPWLYP-D

OPWLYP-D GGA Exchange-Correlation Functional

Y

Y

PBE

PBE GGA Exchange-Correlation Functional

Y

PBE-D3BJ

PBE GGA Exchange-Correlation Functional

Y

Y

PBE-D3MBJ

PBE GGA Exchange-Correlation Functional

Y

Y

PBE-NL

PBE GGA Exchange-Correlation Functional

Y

PBE-SOL

Perdew, Burke & Ernzerhof exchange (solids)

Y

PBE-SOL-D3BJ

Perdew, Burke & Ernzerhof exchange (solids)

Y

Y

PBE1W

PBE1W GGA Exchange-Correlation Functional

Y

PBELYP1W

PBELYP1W GGA Exchange-Correlation Functional

Y

PW86PBE

PW86PBE GGA Exchange-Correlation Functional

Y

PW91

PW91 GGA Exchange-Correlation Functional

Y

PW91-D3BJ

PW91 GGA Exchange-Correlation Functional

Y

Y

REVPBE

revPBE GGA Exchange-Correlation Functional

Y

REVPBE-D3BJ

revPBE GGA Exchange-Correlation Functional

Y

Y

REVPBE-NL

revPBE GGA Exchange-Correlation Functional

Y

RPBE

RPBE GGA Exchange-Correlation Functional

Y

RPBE-D3BJ

RPBE GGA Exchange-Correlation Functional

Y

Y

SOGGA

SOGGA Exchange + PBE Correlation Functional

Y

SOGGA11

SOGGA11 Exchange-Correlation Functional

Y

TH-FC

TH-FC GGA Exchange-Correlation Functional

Y

TH-FCFO

TH-FCFO GGA Exchange-Correlation Functional

Y

TH-FCO

TH-FCO GGA Exchange-Correlation Functional

Y

TH-FL

TH-FL GGA Exchange-Correlation Functional

Y

TH1

TH1 GGA Exchange-Correlation Functional

Y

TH2

TH2 GGA Exchange-Correlation Functional

Y

TH3

TH3 GGA Exchange-Correlation Functional

Y

TH4

TH4 GGA Exchange-Correlation Functional

Y

VV10

VV10 GGA Exchange-Correlation Functional

Y

XLYP

XLYP GGA Exchange-Correlation Functional

Y

XLYP-D3BJ

XLYP-d3bj GGA Exchange-Correlation Functional

Y

Y

Meta

Meta functionals available in PSI4

Name

Description

GGA?

Meta?

X_LRC?

X_Hybrid?

C_LRC?

C_Hybrid?

C_SCS? SS/OS

Dispersion?

Dispersion Description

B86B95

B86B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

B88B95

B88B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

B88B95-D3BJ

B88B95-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

Y

B97M-D3BJ

B97M-V with D3(BJ) instead of VV10 dispersion

Y

Y

Y

B97M-V

B97M-V GGA Exchange-Correlation Functional

Y

Y

BB1K

BB1K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.420000

BMK

BMK Hybrid Meta-GGA XC Functional for kinetics

Y

Y

0.420000

BMK-D3BJ

BMK Hybrid Meta-GGA XC Functional for kinetics

Y

Y

0.420000

Y

DLDF

Dispersionless Hybrid Meta-GGA XC Functional

Y

Y

0.614413

DLDF+D09

Dispersionless Hybrid Meta-GGA XC Functional

Y

Y

0.614413

DLDF+D10

Dispersionless Hybrid Meta-GGA XC Functional

Y

Y

0.614413

DSD-PBEB95

DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected)

Y

Y

0.690000

1.000000

0.220000 / 0.480000

DSD-PBEB95-D3BJ

DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional

Y

Y

0.660000

1.000000

0.090000 / 0.460000

Y

DSD-PBEB95-NL

DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional

Y

Y

0.660000

1.000000

0.090000 / 0.460000

M05

M05 Meta-GGA XC Functional

Y

Y

0.280000

M05-2X

Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional

Y

Y

0.560000

M06

M06 Meta-GGA XC Functional

Y

Y

0.270000

M06-2X

Hybrid M06-2X Meta-GGA XC Functional

Y

Y

0.540000

M06-HF

Minnesota M06-HF Hybrid XC Functional

Y

Y

1.000000

M06-L

M06-L Meta-GGA XC Functional

Y

Y

M08-HX

Minnesota M08-HX Hybrid XC Functional

Y

Y

0.522300

M08-SO

Minnesota M08-SO Hybrid XC Functional

Y

Y

0.567900

M11

M11 Meta-GGA XC Functional

Y

Y

0.250000

0.428000

M11-D3BJ

M11 Meta-GGA XC Functional

Y

Y

0.250000

0.428000

Y

M11-L

M11-L Meta-GGA XC Functional

Y

Y

M11-L-D3BJ

M11-L Meta-GGA XC Functional

Y

Y

Y

MGGA_MS0

MGGA_MS0 Meta-GGA XC Functional

Y

Y

MGGA_MS1

MGGA_MS1 Meta-GGA XC Functional

Y

Y

MGGA_MS2

MGGA_MS2 Meta-GGA XC Functional

Y

Y

MGGA_MS2H

MGGA_MS2h Hybrid Meta-GGA XC Functional

Y

Y

0.090000

MGGA_MVS

MGGA_MVS Meta-GGA XC Functional

Y

Y

MGGA_MVSH

MGGA_MV2h Hybrid Meta-GGA XC Functional

Y

Y

0.250000

MN12-L

MN12-L Meta-GGA XC Functional

Y

Y

MN12-L-D3BJ

MN12-L Meta-GGA XC Functional

Y

Y

Y

MN12-SX

MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional

Y

Y

0.110000

0.250000

MN12-SX-D3BJ

MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional

Y

Y

0.110000

0.250000

Y

MN15

MN15 Hybrid Meta-GGA Exchange-Correlation Functional

Y

Y

0.440000

MN15-D3BJ

MN15 Hybrid Meta-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

MN15-L

MN15-L Meta-GGA XC Functional

Y

Y

MPW1B95

mPW1B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

MPW1B95-D3BJ

mPW1B95-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

Y

MPWB1K

mPWB1K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.440000

MPWB1K-D3BJ

mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

OTPSS-D

OTPSS-D GGA Exchange-Correlation Functional

Y

Y

Y

PKZB

PKZB Meta-GGA XC Functional

Y

Y

PTPSS

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

PTPSS-D3BJ

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

Y

PW6B95

PW6B95 Hybrid Meta-GGA XC Functional

Y

Y

0.280000

PW6B95-D3BJ

PW6B95 Hybrid Meta-GGA XC Functional

Y

Y

0.280000

Y

PW86B95

PW86B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.290000

PWB6K

PWB6K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.460000

PWB6K-D3BJ

PWB6K-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.460000

Y

PWPB95

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

PWPB95-D3BJ

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

Y

PWPB95-NL

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

REVM06-L

Revised M06-L Meta-GGA XC Functional

Y

Y

REVSCAN

Revised SCAN Meta-GGA XC Functional

Y

Y

REVSCAN0

Revised SCAN0 Hybrid Meta-GGA XC Functional

Y

Y

0.250000

REVTPSS

revised TPSS Meta-GGA XC Functional

Y

Y

REVTPSS-D3BJ

revised TPSS Meta-GGA XC Functional

Y

Y

Y

REVTPSS-NL

revised TPSS Meta-GGA XC Functional

Y

Y

REVTPSSH

revTPSSh Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

REVTPSSH-D3BJ

revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

SCAN

SCAN Meta-GGA XC Functional

Y

Y

SCAN-D3BJ

SCAN Meta-GGA XC Functional

Y

Y

Y

SCAN0

SCAN0 Hybrid Meta-GGA XC Functional

Y

Y

0.250000

T-HCTH

Tau HCTH Meta-GGA XC Functional

Y

Y

T-HCTH-D3BJ

Tau HCTH Meta-GGA XC Functional

Y

Y

Y

T-HCTHH

Hybrid Tau HCTH Meta-GGA XC Functional

Y

Y

0.150000

TPSS

TPSS Meta-GGA XC Functional

Y

Y

TPSS-D3BJ

TPSS Meta-GGA XC Functional

Y

Y

Y

TPSS-NL

TPSS Meta-GGA XC Functional

Y

Y

TPSSH

TPSSh Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

TPSSH-D3BJ

TPSSh-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

TPSSH-NL

TPSSh-nl Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

TPSSLYP1W

TPSSLYP1W GGA Exchange-Correlation Functional

Y

Y

VSXC

VSXC Meta-GGA XC Functional

Y

Y

WB97M-D3BJ

wB97M-V with D3(BJ) instead of VV10 dispersion

Y

Y

0.300000

0.150000

Y

WB97M-V

wB97M-V Hyb-GGA Exchange-Correlation Functional

Y

Y

0.300000

0.150000

X1B95

X1B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.300000

XB1K

XB1K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.430000

ZLP

ZLP GGA Exchange-Correlation Functional

Y

Y

Long-Range Corrected

Long-Range-Corrected functionals available in PSI4

Name

Description

GGA?

Meta?

X_LRC?

X_Hybrid?

C_LRC?

C_Hybrid?

C_SCS? SS/OS

Dispersion?

Dispersion Description

CAM-B3LYP

CAM-B3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.330000

0.190000

CAM-B3LYP-D3BJ

CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.330000

0.190000

Y

CAM-LDA0

CAM-LDA0 Exchange-Correlation Functional

0.333333

0.250000

HJS-B88

HJS-B88 Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HJS-B97X

HJS-B97X Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HJS-PBE

HJS-PBE Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HJS-PBE-SOL

HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HSE03

HSE03 Hyb-GGA Exchange-Correlation Functional

Y

0.106066

0.250000

HSE03-D3BJ

HSE03-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.106066

0.250000

Y

HSE06

HSE06 Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HSE06-D3BJ

HSE06-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

Y

LC-BOP

LC-BOP GGA Exchange-Correlation Functional

Y

0.470000

LC-VV10

LC-VV10 GGA Exchange-Correlation Functional

Y

0.450000

LRC-WPBE

LRC-WPBE GGA Exchange-Correlation Functional

Y

0.300000

LRC-WPBEH

LRC-wPBEh Hyb-GGA Exchange-Correlation Functional

Y

0.200000

0.200000

M11

M11 Meta-GGA XC Functional

Y

Y

0.250000

0.428000

M11-D3BJ

M11 Meta-GGA XC Functional

Y

Y

0.250000

0.428000

Y

MN12-SX

MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional

Y

Y

0.110000

0.250000

MN12-SX-D3BJ

MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional

Y

Y

0.110000

0.250000

Y

N12-SX

N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional

Y

0.110000

0.250000

N12-SX-D3BJ

N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional

Y

0.110000

0.250000

Y

TUNED-CAM-B3LYP

TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.150000

0.079900

WB97

wB97 GGA Exchange-Correlation Functional

Y

0.400000

WB97M-D3BJ

wB97M-V with D3(BJ) instead of VV10 dispersion

Y

Y

0.300000

0.150000

Y

WB97M-V

wB97M-V Hyb-GGA Exchange-Correlation Functional

Y

Y

0.300000

0.150000

WB97X

wB97X Hyb-GGA Exchange-Correlation Functional

Y

0.300000

0.157706

WB97X-D

wB97X-D Hyb-GGA Exchange-Correlation Functional

Y

0.200000

0.222036

Y

WB97X-D3BJ

wB97X-V with D3(BJ) instead of VV10 dispersion

Y

0.300000

0.167000

Y

WB97X-V

wB97X-V Hyb-GGA Exchange-Correlation Functional

Y

0.300000

0.167000

WPBE

PBE SR-XC Functional (HJS Model)

Y

0.400000

WPBE-D3BJ

PBE SR-XC Functional (HJS Model)

Y

0.400000

Y

WPBE-D3MBJ

PBE SR-XC Functional (HJS Model)

Y

0.400000

Y

WPBE0

PBE0 SR-XC Functional (HJS Model)

Y

0.300000

0.250000

Hybrid

Hybrid functionals available in PSI4

Name

Description

GGA?

Meta?

X_LRC?

X_Hybrid?

C_LRC?

C_Hybrid?

C_SCS? SS/OS

Dispersion?

Dispersion Description

B1LYP

B1LYP Hyb-GGA Exchange-Correlation Functional

Y

0.250000

B1LYP-D3BJ

B1LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

B1PW91

B1PW91 Hyb-GGA Exchange-Correlation Functional

Y

0.250000

B1WC

B1WC Hyb-GGA Exchange-Correlation Functional

Y

0.160000

B2GPPLYP

B2GPPLYP Double Hybrid Exchange-Correlation Functional

Y

0.650000

0.360000

B2GPPLYP-D3BJ

B2GPPLYP Double Hybrid Exchange-Correlation Functional

Y

0.650000

0.360000

Y

B2GPPLYP-NL

B2GPPLYP Double Hybrid Exchange-Correlation Functional

Y

0.650000

0.360000

B2PLYP

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

B2PLYP-D3BJ

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

Y

B2PLYP-D3MBJ

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

Y

B2PLYP-NL

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

B3LYP

B3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B3LYP-D3BJ

B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B3LYP-D3MBJ

B3LYP-d3mbj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B3LYP-NL

B3LYP-nl Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B3LYP5

B3LYP5 Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B3LYPS

B3LYPs Hyb-GGA Exchange-Correlation Functional

Y

0.150000

B3P86

B3P86 Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B3P86-D3BJ

B3P86-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B3PW91

B3PW91 Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B3PW91-D3BJ

B3PW91-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B3PW91-NL

B3PW91-nl Hyb-GGA Exchange-Correlation Functional

Y

0.200000

B5050LYP

B5050LYP Hyb-GGA Exchange-Correlation Functional

Y

0.500000

B86B95

B86B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

B88B95

B88B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

B88B95-D3BJ

B88B95-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

Y

B97-0

B97-0 Hyb-GGA Exchange-Correlation Functional

Y

0.194300

B97-1

B97-1 Hyb-GGA Exchange-Correlation Functional

Y

0.210000

B97-1-D3BJ

B97-1-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.210000

Y

B97-1P

B97-1p Hyb-GGA Exchange-Correlation Functional

Y

0.150000

B97-2

B97-2 Hyb-GGA Exchange-Correlation Functional

Y

0.210000

B97-2-D3BJ

B97-2-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.210000

Y

B97-3

B97-3 Hyb-GGA Exchange-Correlation Functional

Y

0.269288

B97-K

B97-K Hyb-GGA Exchange-Correlation Functional

Y

0.420000

BB1K

BB1K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.420000

BHANDH

BHandH Hyb-GGA Exchange-Correlation Functional

Y

0.500000

BHANDHLYP

BHandHLYP Hyb-GGA Exchange-Correlation Functional

Y

0.500000

BMK

BMK Hybrid Meta-GGA XC Functional for kinetics

Y

Y

0.420000

BMK-D3BJ

BMK Hybrid Meta-GGA XC Functional for kinetics

Y

Y

0.420000

Y

CAM-B3LYP

CAM-B3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.330000

0.190000

CAM-B3LYP-D3BJ

CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.330000

0.190000

Y

CAM-LDA0

CAM-LDA0 Exchange-Correlation Functional

0.333333

0.250000

CAP0

CAP0 Hyb-GGA Exchange-Correlation Functional

Y

0.750000

CORE-DSD-BLYP

DSD-BLYP SCS Double Hybrid XC Functional (full-core param.)

Y

0.690000

1.000000

0.370000 / 0.460000

Y

CORE-DSD-BLYP-D3BJ

DSD-BLYP SCS Double Hybrid XC Functional (full-core param.)

Y

0.690000

1.000000

0.370000 / 0.460000

Y

DLDF

Dispersionless Hybrid Meta-GGA XC Functional

Y

Y

0.614413

DLDF+D09

Dispersionless Hybrid Meta-GGA XC Functional

Y

Y

0.614413

DLDF+D10

Dispersionless Hybrid Meta-GGA XC Functional

Y

Y

0.614413

DSD-BLYP

DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected)

Y

0.750000

1.000000

0.600000 / 0.460000

DSD-BLYP-D3BJ

DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.710000

1.000000

0.400000 / 0.470000

Y

DSD-BLYP-NL

DSD-BLYP-NL (D3BJ,FC parameters) VV10 SCS Double Hybrid XC Functional

Y

0.710000

1.000000

0.400000 / 0.470000

DSD-PBEB95

DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected)

Y

Y

0.690000

1.000000

0.220000 / 0.480000

DSD-PBEB95-D3BJ

DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional

Y

Y

0.660000

1.000000

0.090000 / 0.460000

Y

DSD-PBEB95-NL

DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional

Y

Y

0.660000

1.000000

0.090000 / 0.460000

DSD-PBEP86

DSD-PBEP86 SCS Double Hybrid XC Functional (not dispersion corrected)

Y

0.720000

1.000000

0.360000 / 0.510000

DSD-PBEP86-D3BJ

DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.690000

1.000000

0.220000 / 0.520000

Y

DSD-PBEP86-NL

DSD-PBEP86-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional

Y

0.690000

1.000000

0.220000 / 0.520000

DSD-PBEPBE

DSD-PBEPBE SCS Double Hybrid XC Functional (not dispersion corrected)

Y

0.720000

1.000000

0.310000 / 0.540000

DSD-PBEPBE-D3BJ

DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.680000

1.000000

0.130000 / 0.550000

Y

DSD-PBEPBE-NL

DSD-PBEPBE-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional

Y

0.680000

1.000000

0.130000 / 0.550000

EDF2

EDF2 Hyb-GGA Exchange-Correlation Functional

Y

0.169500

HF

1.000000

HF+D

1.000000

HF-D3BJ

1.000000

Y

HF-D3MBJ

1.000000

Y

HF-NL

Y

1.000000

HF3C

Hartree Fock based 3C composite method with minimal basis set, gCP and D3(BJ)

1.000000

HJS-B88

HJS-B88 Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HJS-B97X

HJS-B97X Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HJS-PBE

HJS-PBE Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HJS-PBE-SOL

HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HPBEINT

HPBEINT Hyb-GGA Exchange-Correlation Functional

Y

0.166667

HSE03

HSE03 Hyb-GGA Exchange-Correlation Functional

Y

0.106066

0.250000

HSE03-D3BJ

HSE03-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.106066

0.250000

Y

HSE06

HSE06 Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

HSE06-D3BJ

HSE06-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

Y

LDA0

LDA0 Exchange-Correlation Functional

0.250000

LRC-WPBEH

LRC-wPBEh Hyb-GGA Exchange-Correlation Functional

Y

0.200000

0.200000

M05

M05 Meta-GGA XC Functional

Y

Y

0.280000

M05-2X

Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional

Y

Y

0.560000

M06

M06 Meta-GGA XC Functional

Y

Y

0.270000

M06-2X

Hybrid M06-2X Meta-GGA XC Functional

Y

Y

0.540000

M06-HF

Minnesota M06-HF Hybrid XC Functional

Y

Y

1.000000

M08-HX

Minnesota M08-HX Hybrid XC Functional

Y

Y

0.522300

M08-SO

Minnesota M08-SO Hybrid XC Functional

Y

Y

0.567900

M11

M11 Meta-GGA XC Functional

Y

Y

0.250000

0.428000

M11-D3BJ

M11 Meta-GGA XC Functional

Y

Y

0.250000

0.428000

Y

MB3LYP-RC04

MB3LYP-RC04 Hyb-GGA Exchange-Correlation Functional

Y

0.200000

MGGA_MS2H

MGGA_MS2h Hybrid Meta-GGA XC Functional

Y

Y

0.090000

MGGA_MVSH

MGGA_MV2h Hybrid Meta-GGA XC Functional

Y

Y

0.250000

MN12-SX

MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional

Y

Y

0.110000

0.250000

MN12-SX-D3BJ

MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional

Y

Y

0.110000

0.250000

Y

MN15

MN15 Hybrid Meta-GGA Exchange-Correlation Functional

Y

Y

0.440000

MN15-D3BJ

MN15 Hybrid Meta-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

MP2D

1.000000

1.000000

MP2MP2

1.000000

1.000000

MPW1B95

mPW1B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

MPW1B95-D3BJ

mPW1B95-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

Y

MPW1K

mPW1K Hyb-GGA Exchange-Correlation Functional

Y

0.428000

MPW1LYP

mPW1LYP Hybrid GGA Exchange-Correlation Functional

Y

0.250000

MPW1PBE

mPW1PBE Hybrid GGA Exchange-Correlation Functional

Y

0.250000

MPW1PW

mPW1PW Hyb-GGA Exchange-Correlation Functional

Y

0.250000

MPW1PW-D3BJ

mPW1PW-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

MPW3LYP

mPW3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.218000

MPW3PW

mPW3PW Hyb-GGA Exchange-Correlation Functional

Y

0.200000

MPWB1K

mPWB1K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.440000

MPWB1K-D3BJ

mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

MPWLYP1M

mPWLYP1M Hyb-GGA Exchange-Correlation Functional

Y

0.050000

N12-SX

N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional

Y

0.110000

0.250000

N12-SX-D3BJ

N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional

Y

0.110000

0.250000

Y

O3LYP

O3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.116100

O3LYP-D3BJ

O3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.116100

Y

PBE0

PBE0 Hyb-GGA Exchange-Correlation Functional

Y

0.250000

PBE0-13

PBE0-13 Hyb-GGA Exchange-Correlation Functional

Y

0.333333

PBE0-2

PBE0-2 Double Hybrid Exchange-Correlation Functional

Y

0.793701

0.500000

PBE0-D3BJ

PBE0-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

PBE0-D3MBJ

PBE0-d3mbj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

PBE0-DH

PBE0-DH Double Hybrid Exchange-Correlation Functional

Y

0.500000

0.125000

Y

PBE0-DH-D3BJ

PBE0-DH Double Hybrid Exchange-Correlation Functional

Y

0.500000

0.125000

Y

PBE0-NL

PBE0-nl Hyb-GGA Exchange-Correlation Functional

Y

0.250000

PBE50

PBE50 Hybrid GGA Exchange-Correlation Functional

Y

0.500000

PBEH3C

PBE Hybrid based 3C composite method with a small basis set, gCP and D3(BJ)

Y

0.420000

PTPSS

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

PTPSS-D3BJ

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

Y

PW6B95

PW6B95 Hybrid Meta-GGA XC Functional

Y

Y

0.280000

PW6B95-D3BJ

PW6B95 Hybrid Meta-GGA XC Functional

Y

Y

0.280000

Y

PW86B95

PW86B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.290000

PWB6K

PWB6K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.460000

PWB6K-D3BJ

PWB6K-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.460000

Y

PWPB95

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

PWPB95-D3BJ

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

Y

PWPB95-NL

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

REVB3LYP

revB3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.200000

REVPBE0

revPBE0 Hybrid GGA Exchange-Correlation Functional

Y

0.250000

REVPBE0-D3BJ

revPBE0 Hybrid GGA Exchange-Correlation Functional

Y

0.250000

Y

REVPBE0-NL

revPBE0 Hybrid GGA Exchange-Correlation Functional

Y

0.250000

REVSCAN0

Revised SCAN0 Hybrid Meta-GGA XC Functional

Y

Y

0.250000

REVTPSSH

revTPSSh Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

REVTPSSH-D3BJ

revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

SB98-1A

SB98-1a Hyb-GGA Exchange-Correlation Functional

Y

0.229015

SB98-1B

SB98-1b Hyb-GGA Exchange-Correlation Functional

Y

0.199352

SB98-1C

SB98-1c Hyb-GGA Exchange-Correlation Functional

Y

0.192416

SB98-2A

SB98-2a Hyb-GGA Exchange-Correlation Functional

Y

0.232055

SB98-2B

SB98-2b Hyb-GGA Exchange-Correlation Functional

Y

0.237978

SB98-2C

SB98-2c Hyb-GGA Exchange-Correlation Functional

Y

0.219847

SCAN0

SCAN0 Hybrid Meta-GGA XC Functional

Y

Y

0.250000

SOGGA11-X

SOGGA11-X Hybrid Exchange-Correlation Functional

Y

0.401500

SOGGA11-X-D3BJ

SOGGA11-X Hybrid Exchange-Correlation Functional

Y

0.401500

Y

T-HCTHH

Hybrid Tau HCTH Meta-GGA XC Functional

Y

Y

0.150000

TPSSH

TPSSh Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

TPSSH-D3BJ

TPSSh-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

TPSSH-NL

TPSSh-nl Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

TUNED-CAM-B3LYP

TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.150000

0.079900

WB97M-D3BJ

wB97M-V with D3(BJ) instead of VV10 dispersion

Y

Y

0.300000

0.150000

Y

WB97M-V

wB97M-V Hyb-GGA Exchange-Correlation Functional

Y

Y

0.300000

0.150000

WB97X

wB97X Hyb-GGA Exchange-Correlation Functional

Y

0.300000

0.157706

WB97X-D

wB97X-D Hyb-GGA Exchange-Correlation Functional

Y

0.200000

0.222036

Y

WB97X-D3BJ

wB97X-V with D3(BJ) instead of VV10 dispersion

Y

0.300000

0.167000

Y

WB97X-V

wB97X-V Hyb-GGA Exchange-Correlation Functional

Y

0.300000

0.167000

WPBE0

PBE0 SR-XC Functional (HJS Model)

Y

0.300000

0.250000

X1B95

X1B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.300000

X3LYP

X3LYP Hyb-GGA Exchange-Correlation Functional

Y

0.218000

X3LYP-D3BJ

X3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.218000

Y

XB1K

XB1K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.430000

Double-Hybrid

Double-Hybrid functionals available in PSI4

Name

Description

GGA?

Meta?

X_LRC?

X_Hybrid?

C_LRC?

C_Hybrid?

C_SCS? SS/OS

Dispersion?

Dispersion Description

B2GPPLYP

B2GPPLYP Double Hybrid Exchange-Correlation Functional

Y

0.650000

0.360000

B2GPPLYP-D3BJ

B2GPPLYP Double Hybrid Exchange-Correlation Functional

Y

0.650000

0.360000

Y

B2GPPLYP-NL

B2GPPLYP Double Hybrid Exchange-Correlation Functional

Y

0.650000

0.360000

B2PLYP

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

B2PLYP-D3BJ

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

Y

B2PLYP-D3MBJ

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

Y

B2PLYP-NL

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

CORE-DSD-BLYP

DSD-BLYP SCS Double Hybrid XC Functional (full-core param.)

Y

0.690000

1.000000

0.370000 / 0.460000

Y

CORE-DSD-BLYP-D3BJ

DSD-BLYP SCS Double Hybrid XC Functional (full-core param.)

Y

0.690000

1.000000

0.370000 / 0.460000

Y

DSD-BLYP

DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected)

Y

0.750000

1.000000

0.600000 / 0.460000

DSD-BLYP-D3BJ

DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.710000

1.000000

0.400000 / 0.470000

Y

DSD-BLYP-NL

DSD-BLYP-NL (D3BJ,FC parameters) VV10 SCS Double Hybrid XC Functional

Y

0.710000

1.000000

0.400000 / 0.470000

DSD-PBEB95

DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected)

Y

Y

0.690000

1.000000

0.220000 / 0.480000

DSD-PBEB95-D3BJ

DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional

Y

Y

0.660000

1.000000

0.090000 / 0.460000

Y

DSD-PBEB95-NL

DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional

Y

Y

0.660000

1.000000

0.090000 / 0.460000

DSD-PBEP86

DSD-PBEP86 SCS Double Hybrid XC Functional (not dispersion corrected)

Y

0.720000

1.000000

0.360000 / 0.510000

DSD-PBEP86-D3BJ

DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.690000

1.000000

0.220000 / 0.520000

Y

DSD-PBEP86-NL

DSD-PBEP86-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional

Y

0.690000

1.000000

0.220000 / 0.520000

DSD-PBEPBE

DSD-PBEPBE SCS Double Hybrid XC Functional (not dispersion corrected)

Y

0.720000

1.000000

0.310000 / 0.540000

DSD-PBEPBE-D3BJ

DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.680000

1.000000

0.130000 / 0.550000

Y

DSD-PBEPBE-NL

DSD-PBEPBE-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional

Y

0.680000

1.000000

0.130000 / 0.550000

MP2D

1.000000

1.000000

MP2MP2

1.000000

1.000000

PBE0-2

PBE0-2 Double Hybrid Exchange-Correlation Functional

Y

0.793701

0.500000

PBE0-DH

PBE0-DH Double Hybrid Exchange-Correlation Functional

Y

0.500000

0.125000

Y

PBE0-DH-D3BJ

PBE0-DH Double Hybrid Exchange-Correlation Functional

Y

0.500000

0.125000

Y

PTPSS

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

PTPSS-D3BJ

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

Y

PWPB95

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

PWPB95-D3BJ

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

Y

PWPB95-NL

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

SCS Double-Hybrid

Dispersion-Corrected

Dispersion-Corrected functionals available in PSI4

Name

Description

GGA?

Meta?

X_LRC?

X_Hybrid?

C_LRC?

C_Hybrid?

C_SCS? SS/OS

Dispersion?

Dispersion Description

B1LYP-D3BJ

B1LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

B2GPPLYP-D3BJ

B2GPPLYP Double Hybrid Exchange-Correlation Functional

Y

0.650000

0.360000

Y

B2PLYP-D3BJ

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

Y

B2PLYP-D3MBJ

B2PLYP Double Hybrid Exchange-Correlation Functional

Y

0.530000

0.270000

Y

B3LYP-D3BJ

B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B3LYP-D3MBJ

B3LYP-d3mbj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B3P86-D3BJ

B3P86-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B3PW91-D3BJ

B3PW91-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.200000

Y

B88B95-D3BJ

B88B95-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

Y

B97-1-D3BJ

B97-1-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.210000

Y

B97-2-D3BJ

B97-2-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.210000

Y

B97-D

B97-D GGA Exchange-Correlation Functional

Y

Y

B97-D3BJ

B97-D3BJ GGA Exchange-Correlation Functional

Y

Y

B97-D3MBJ

B97-D3MBJ GGA Exchange-Correlation Functional

Y

Y

B97M-D3BJ

B97M-V with D3(BJ) instead of VV10 dispersion

Y

Y

Y

BLYP-D3BJ

BLYP GGA Exchange-Correlation Functional

Y

Y

BLYP-D3MBJ

BLYP GGA Exchange-Correlation Functional

Y

Y

BMK-D3BJ

BMK Hybrid Meta-GGA XC Functional for kinetics

Y

Y

0.420000

Y

BOP-D3BJ

BOP GGA Exchange-Correlation Functional

Y

Y

BP86-D3BJ

BP86 GGA Exchange-Correlation Functional

Y

Y

BP86-D3MBJ

BP86 GGA Exchange-Correlation Functional

Y

Y

CAM-B3LYP-D3BJ

CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.330000

0.190000

Y

CORE-DSD-BLYP

DSD-BLYP SCS Double Hybrid XC Functional (full-core param.)

Y

0.690000

1.000000

0.370000 / 0.460000

Y

CORE-DSD-BLYP-D3BJ

DSD-BLYP SCS Double Hybrid XC Functional (full-core param.)

Y

0.690000

1.000000

0.370000 / 0.460000

Y

DSD-BLYP-D3BJ

DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.710000

1.000000

0.400000 / 0.470000

Y

DSD-PBEB95-D3BJ

DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional

Y

Y

0.660000

1.000000

0.090000 / 0.460000

Y

DSD-PBEP86-D3BJ

DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.690000

1.000000

0.220000 / 0.520000

Y

DSD-PBEPBE-D3BJ

DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional

Y

0.680000

1.000000

0.130000 / 0.550000

Y

HCTH120-D3BJ

HCTH120-d3bj GGA Exchange-Correlation Functional

Y

Y

HCTH407-D3BJ

HCTH407-d3bj GGA Exchange-Correlation Functional

Y

Y

HF-D3BJ

1.000000

Y

HF-D3MBJ

1.000000

Y

HSE03-D3BJ

HSE03-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.106066

0.250000

Y

HSE06-D3BJ

HSE06-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.110000

0.250000

Y

M11-D3BJ

M11 Meta-GGA XC Functional

Y

Y

0.250000

0.428000

Y

M11-L-D3BJ

M11-L Meta-GGA XC Functional

Y

Y

Y

MN12-L-D3BJ

MN12-L Meta-GGA XC Functional

Y

Y

Y

MN12-SX-D3BJ

MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional

Y

Y

0.110000

0.250000

Y

MN15-D3BJ

MN15 Hybrid Meta-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

MPW1B95-D3BJ

mPW1B95-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

Y

MPW1PW-D3BJ

mPW1PW-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

MPWB1K-D3BJ

mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

N12-D3BJ

N12 nonseparable GGA Exchange-Correlation Functional

Y

Y

N12-SX-D3BJ

N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional

Y

0.110000

0.250000

Y

O3LYP-D3BJ

O3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.116100

Y

OBLYP-D

OBLYP-D GGA Exchange-Correlation Functional

Y

Y

OPBE-D

OPBE-D GGA Exchange-Correlation Functional

Y

Y

OPWLYP-D

OPWLYP-D GGA Exchange-Correlation Functional

Y

Y

OTPSS-D

OTPSS-D GGA Exchange-Correlation Functional

Y

Y

Y

PBE-D3BJ

PBE GGA Exchange-Correlation Functional

Y

Y

PBE-D3MBJ

PBE GGA Exchange-Correlation Functional

Y

Y

PBE-SOL-D3BJ

Perdew, Burke & Ernzerhof exchange (solids)

Y

Y

PBE0-D3BJ

PBE0-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

PBE0-D3MBJ

PBE0-d3mbj Hyb-GGA Exchange-Correlation Functional

Y

0.250000

Y

PBE0-DH

PBE0-DH Double Hybrid Exchange-Correlation Functional

Y

0.500000

0.125000

Y

PBE0-DH-D3BJ

PBE0-DH Double Hybrid Exchange-Correlation Functional

Y

0.500000

0.125000

Y

PTPSS-D3BJ

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

Y

PW6B95-D3BJ

PW6B95 Hybrid Meta-GGA XC Functional

Y

Y

0.280000

Y

PW91-D3BJ

PW91 GGA Exchange-Correlation Functional

Y

Y

PWB6K-D3BJ

PWB6K-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.460000

Y

PWPB95-D3BJ

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

Y

REVPBE-D3BJ

revPBE GGA Exchange-Correlation Functional

Y

Y

REVPBE0-D3BJ

revPBE0 Hybrid GGA Exchange-Correlation Functional

Y

0.250000

Y

REVTPSS-D3BJ

revised TPSS Meta-GGA XC Functional

Y

Y

Y

REVTPSSH-D3BJ

revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

RPBE-D3BJ

RPBE GGA Exchange-Correlation Functional

Y

Y

SCAN-D3BJ

SCAN Meta-GGA XC Functional

Y

Y

Y

SOGGA11-X-D3BJ

SOGGA11-X Hybrid Exchange-Correlation Functional

Y

0.401500

Y

T-HCTH-D3BJ

Tau HCTH Meta-GGA XC Functional

Y

Y

Y

TPSS-D3BJ

TPSS Meta-GGA XC Functional

Y

Y

Y

TPSSH-D3BJ

TPSSh-d3bj Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

WB97M-D3BJ

wB97M-V with D3(BJ) instead of VV10 dispersion

Y

Y

0.300000

0.150000

Y

WB97X-D

wB97X-D Hyb-GGA Exchange-Correlation Functional

Y

0.200000

0.222036

Y

WB97X-D3BJ

wB97X-V with D3(BJ) instead of VV10 dispersion

Y

0.300000

0.167000

Y

WPBE-D3BJ

PBE SR-XC Functional (HJS Model)

Y

0.400000

Y

WPBE-D3MBJ

PBE SR-XC Functional (HJS Model)

Y

0.400000

Y

X3LYP-D3BJ

X3LYP-d3bj Hyb-GGA Exchange-Correlation Functional

Y

0.218000

Y

XLYP-D3BJ

XLYP-d3bj GGA Exchange-Correlation Functional

Y

Y