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