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-D3BJ2B

B88B95-d3bj2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

Y

B88B95-D3BJATM

B88B95-d3bjatm Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

Y

B88B95-D3ZERO2B

B88B95-d3zero2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.280000

Y

B88B95-D3ZEROATM

B88B95-d3zeroatm 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-D3BJ2B

BMK Hybrid Meta-GGA XC Functional for kinetics

Y

Y

0.420000

Y

BMK-D3BJATM

BMK Hybrid Meta-GGA XC Functional for kinetics

Y

Y

0.420000

Y

BMK-D3ZERO2B

BMK Hybrid Meta-GGA XC Functional for kinetics

Y

Y

0.420000

Y

BMK-D3ZEROATM

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 (10.1063/1.2126975)

Y

Y

0.280000

M05-2X

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

Y

Y

0.560000

M05-2X-D3ZERO2B

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

Y

Y

0.560000

Y

M05-2X-D3ZEROATM

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

Y

Y

0.560000

Y

M05-D3ZERO2B

M05 Meta-GGA XC Functional (10.1063/1.2126975)

Y

Y

0.280000

Y

M05-D3ZEROATM

M05 Meta-GGA XC Functional (10.1063/1.2126975)

Y

Y

0.280000

Y

M06

M06 Meta-GGA XC Functional (10.1007/s00214-007-0310-x)

Y

Y

0.270000

M06-2X

Hybrid M06-2X Meta-GGA XC Functional (10.1007/s00214-007-0310-x)

Y

Y

0.540000

M06-2X-D3ZERO2B

Hybrid M06-2X Meta-GGA XC Functional (10.1007/s00214-007-0310-x)

Y

Y

0.540000

Y

M06-2X-D3ZEROATM

Hybrid M06-2X Meta-GGA XC Functional (10.1007/s00214-007-0310-x)

Y

Y

0.540000

Y

M06-D3ZERO2B

M06 Meta-GGA XC Functional (10.1007/s00214-007-0310-x)

Y

Y

0.270000

Y

M06-D3ZEROATM

M06 Meta-GGA XC Functional (10.1007/s00214-007-0310-x)

Y

Y

0.270000

Y

M06-HF

Minnesota M06-HF Hybrid XC Functional (10.1021/jp066479k)

Y

Y

1.000000

M06-HF-D3ZERO2B

Minnesota M06-HF Hybrid XC Functional (10.1021/jp066479k)

Y

Y

1.000000

Y

M06-HF-D3ZEROATM

Minnesota M06-HF Hybrid XC Functional (10.1021/jp066479k)

Y

Y

1.000000

Y

M06-L

M06-L Meta-GGA XC Functional

Y

Y

M06-L-D3ZERO2B

M06-L Meta-GGA XC Functional

Y

Y

Y

M06-L-D3ZEROATM

M06-L Meta-GGA XC Functional

Y

Y

Y

M08-HX

Minnesota M08-HX Hybrid XC Functional (10.1021/ct800246v)

Y

Y

0.522300

M08-HX-D3ZERO2B

Minnesota M08-HX Hybrid XC Functional (10.1021/ct800246v)

Y

Y

0.522300

Y

M08-HX-D3ZEROATM

Minnesota M08-HX Hybrid XC Functional (10.1021/ct800246v)

Y

Y

0.522300

Y

M08-SO

Minnesota M08-SO Hybrid XC Functional (10.1021/ct800246v)

Y

Y

0.567900

M11

M11 Meta-GGA XC Functional (10.1021/jz201170d)

Y

Y

0.250000

0.428000

M11-D3BJ2B

M11 Meta-GGA XC Functional (10.1021/jz201170d)

Y

Y

0.250000

0.428000

Y

M11-D3BJATM

M11 Meta-GGA XC Functional (10.1021/jz201170d)

Y

Y

0.250000

0.428000

Y

M11-D3ZERO2B

M11 Meta-GGA XC Functional (10.1021/jz201170d)

Y

Y

0.250000

0.428000

Y

M11-D3ZEROATM

M11 Meta-GGA XC Functional (10.1021/jz201170d)

Y

Y

0.250000

0.428000

Y

M11-L

M11-L Meta-GGA XC Functional

Y

Y

M11-L-D3BJ2B

M11-L Meta-GGA XC Functional

Y

Y

Y

M11-L-D3BJATM

M11-L Meta-GGA XC Functional

Y

Y

Y

M11-L-D3ZERO2B

M11-L Meta-GGA XC Functional

Y

Y

Y

M11-L-D3ZEROATM

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-D3BJ2B

MN12-L Meta-GGA XC Functional

Y

Y

Y

MN12-L-D3BJATM

MN12-L Meta-GGA XC Functional

Y

Y

Y

MN12-L-D3ZERO2B

MN12-L Meta-GGA XC Functional

Y

Y

Y

MN12-L-D3ZEROATM

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-D3BJ2B

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

Y

Y

0.110000

0.250000

Y

MN12-SX-D3BJATM

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

Y

Y

0.110000

0.250000

Y

MN12-SX-D3ZERO2B

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

Y

Y

0.110000

0.250000

Y

MN12-SX-D3ZEROATM

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-D3BJ2B

MN15 Hybrid Meta-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

MN15-D3BJATM

MN15 Hybrid Meta-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

MN15-L

MN15-L Meta-GGA XC Functional

Y

Y

MN15-L-D3ZERO2B

MN15-L Meta-GGA XC Functional

Y

Y

Y

MN15-L-D3ZEROATM

MN15-L Meta-GGA XC Functional

Y

Y

Y

MPW1B95

mPW1B95 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

MPW1B95-D3BJ2B

mPW1B95-d3bj2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

Y

MPW1B95-D3BJATM

mPW1B95-d3bjatm Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

Y

MPW1B95-D3ZERO2B

mPW1B95-d3zero2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

Y

MPW1B95-D3ZEROATM

mPW1B95-d3zeroatm Hyb-GGA Exchange-Correlation Functional

Y

Y

0.310000

Y

MPWB1K

mPWB1K Hyb-GGA Exchange-Correlation Functional

Y

Y

0.440000

MPWB1K-D3BJ2B

mPWB1K-d3bj2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

MPWB1K-D3BJATM

mPWB1K-d3bjatm Hyb-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

MPWB1K-D3ZERO2B

mPWB1K-d3zero2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.440000

Y

MPWB1K-D3ZEROATM

mPWB1K-d3zeroatm 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

PKZB-D3ZERO2B

PKZB Meta-GGA XC Functional

Y

Y

Y

PKZB-D3ZEROATM

PKZB Meta-GGA XC Functional

Y

Y

Y

PTPSS

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

PTPSS-D3BJ2B

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

Y

PTPSS-D3BJATM

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

Y

PTPSS-D3ZERO2B

PTPSS SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.375000

Y

PTPSS-D3ZEROATM

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-D3BJ2B

PW6B95 Hybrid Meta-GGA XC Functional

Y

Y

0.280000

Y

PW6B95-D3BJATM

PW6B95 Hybrid Meta-GGA XC Functional

Y

Y

0.280000

Y

PW6B95-D3ZERO2B

PW6B95 Hybrid Meta-GGA XC Functional

Y

Y

0.280000

Y

PW6B95-D3ZEROATM

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-D3BJ2B

PWB6K-d3bj2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.460000

Y

PWB6K-D3BJATM

PWB6K-d3bjatm Hyb-GGA Exchange-Correlation Functional

Y

Y

0.460000

Y

PWB6K-D3ZERO2B

PWB6K-d3zero2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.460000

Y

PWB6K-D3ZEROATM

PWB6K-d3zeroatm 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-D3BJ2B

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

Y

PWPB95-D3BJATM

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

Y

PWPB95-D3ZERO2B

PWPB95 SOS Double Hybrid XC Functional

Y

Y

0.500000

1.000000

0.000000 / 0.269000

Y

PWPB95-D3ZEROATM

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

R2SCAN

r2SCAN Meta-GGA XC Functional (0.1021/acs.jpclett.0c02405)

Y

Y

R2SCAN0

R2SCAN0 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.250000

R2SCAN50

R2SCAN50 Hyb-GGA Exchange-Correlation Functional

Y

Y

0.500000

R2SCANH

R2SCANh Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

REVM06-L

Revised M06-L Meta-GGA XC Functional (10.1073/pnas.1705670114)

Y

Y

REVSCAN

Revised SCAN Meta-GGA XC Functional (10.1021/acs.jctc.8b00072)

Y

Y

REVSCAN0

Revised SCAN0 Hybrid Meta-GGA XC Functional (10.1021/acs.jctc.8b00072)

Y

Y

0.250000

REVTPSS

revised TPSS Meta-GGA XC Functional

Y

Y

REVTPSS-D3BJ2B

revised TPSS Meta-GGA XC Functional

Y

Y

Y

REVTPSS-D3BJATM

revised TPSS Meta-GGA XC Functional

Y

Y

Y

REVTPSS-D3ZERO2B

revised TPSS Meta-GGA XC Functional

Y

Y

Y

REVTPSS-D3ZEROATM

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-D3BJ2B

revTPSSh-d3bj2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

REVTPSSH-D3BJATM

revTPSSh-d3bjatm Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

REVTPSSH-D3ZERO2B

revTPSSh-d3zero2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

REVTPSSH-D3ZEROATM

revTPSSh-d3zeroatm Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

SCAN

SCAN Meta-GGA XC Functional (10.1103/PhysRevLett.115.036402)

Y

Y

SCAN-D3BJ2B

SCAN Meta-GGA XC Functional (10.1103/PhysRevLett.115.036402)

Y

Y

Y

SCAN-D3BJATM

SCAN Meta-GGA XC Functional (10.1103/PhysRevLett.115.036402)

Y

Y

Y

SCAN-D3ZERO2B

SCAN Meta-GGA XC Functional (10.1103/PhysRevLett.115.036402)

Y

Y

Y

SCAN-D3ZEROATM

SCAN Meta-GGA XC Functional (10.1103/PhysRevLett.115.036402)

Y

Y

Y

SCAN0

SCAN0 Hybrid Meta-GGA XC Functional (10.1063/1.4940734)

Y

Y

0.250000

T-HCTH

Tau HCTH Meta-GGA XC Functional

Y

Y

T-HCTH-D3BJ2B

Tau HCTH Meta-GGA XC Functional

Y

Y

Y

T-HCTH-D3BJATM

Tau HCTH Meta-GGA XC Functional

Y

Y

Y

T-HCTH-D3ZERO2B

Tau HCTH Meta-GGA XC Functional

Y

Y

Y

T-HCTH-D3ZEROATM

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-D3BJ2B

TPSS Meta-GGA XC Functional

Y

Y

Y

TPSS-D3BJATM

TPSS Meta-GGA XC Functional

Y

Y

Y

TPSS-D3ZERO2B

TPSS Meta-GGA XC Functional

Y

Y

Y

TPSS-D3ZEROATM

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-D3BJ2B

TPSSh-d3bj2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

TPSSH-D3BJATM

TPSSh-d3bjatm Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

TPSSH-D3ZERO2B

TPSSh-d3zero2b Hyb-GGA Exchange-Correlation Functional

Y

Y

0.100000

Y

TPSSH-D3ZEROATM

TPSSh-d3zeroatm 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