Dispersion-Corrected functionals available in Psi4
Name | Description | S6 | S8 | SR6 | ALPHA6 | A1 | A2 | Dispersion? | Dispersion Description
--- | --- | --- | --- | --- | --- | --- | --- | --- | ---
B2PLYP-D | B2PLYP Double Hybrid Exchange-Correlation Functional | 0.55000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction
B2PLYP-D3 | B2PLYP Double Hybrid Exchange-Correlation Functional | 0.64000 | 1.02200 | 1.42700 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
B2PLYP-D3BJ | B2PLYP Double Hybrid Exchange-Correlation Functional | 0.64000 | 0.91470 | — | — | 0.30650 | 5.05700 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
B3LYP-CHG | B3LYP Hybrid-GGA Exchange-Correlation Functional | 1.00000 | — | — | 6.00000 | — | — | -CHG | Chai and Head-Gordon Dispersion Correction
B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional | 1.05000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction
B3LYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional | 1.05000 | — | — | 23.00000 | — | — | -D1 | Grimme’s -D1 Dispersion Correction
B3LYP-D3 | B3LYP Hybrid-GGA Exchange-Correlation Functional | 1.00000 | 1.70300 | 1.26100 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
B3LYP-D3BJ | B3LYP Hybrid-GGA Exchange-Correlation Functional | 1.00000 | 1.98890 | — | — | 0.39810 | 4.42110 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
B97-D | B97-D Pure-GGA Exchange-Correlation Functional | 1.25000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction
B97-D3 | B97-D Pure-GGA Exchange-Correlation Functional | 1.00000 | 0.90900 | 0.89200 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
B97-D3BJ | B97-D Pure-GGA Exchange-Correlation Functional | 1.00000 | 2.26090 | — | — | 0.55450 | 3.22970 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
BLYP-D | BLYP GGA Exchange-Correlation Functional | 1.20000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction
BLYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional | 1.20000 | — | — | 23.00000 | — | — | -D1 | Grimme’s -D1 Dispersion Correction
BLYP-D3 | BLYP GGA Exchange-Correlation Functional | 1.00000 | 1.68200 | 1.09400 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
BLYP-D3BJ | BLYP GGA Exchange-Correlation Functional | 1.00000 | 2.69960 | — | — | 0.42980 | 4.23590 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
BP86-D | BP86 GGA Exchange-Correlation Functional | 1.05000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction
BP86-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional | 1.05000 | — | — | 23.00000 | — | — | -D1 | Grimme’s -D1 Dispersion Correction
BP86-D3 | BP86 GGA Exchange-Correlation Functional | 1.00000 | 1.68300 | 1.13900 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
BP86-D3BJ | BP86 GGA Exchange-Correlation Functional | 1.00000 | 3.28220 | — | — | 0.39460 | 4.85160 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
HCTH120-D3 | HCTH120 Pure-GGA Exchange-Correlation Functional | 1.00000 | 1.20600 | 1.22100 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
HCTH120-D3BJ | HCTH120 Pure-GGA Exchange-Correlation Functional | 1.00000 | 1.08210 | — | — | 0.35630 | 4.33590 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
HF+D |  | 1.00000 | — | — | — | — | — | -DAS2010 | Podeszwa and Szalewicz Dispersion Correction
M05-2X-D3 | Heavily Parameterized Hybrid Meta-GGA XC Functional | 1.00000 | — | 1.41700 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
M05-D3 | Heavily Parameterized Hybrid Meta-GGA XC Functional | 1.00000 | 0.59500 | 1.37300 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
PBE-D | PBE GGA Exchange-Correlation Functional | 0.75000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction
PBE-D1 | PBE GGA Exchange-Correlation Functional | 0.75000 | — | — | 23.00000 | — | — | -D1 | Grimme’s -D1 Dispersion Correction
PBE-D3 | PBE GGA Exchange-Correlation Functional | 1.00000 | 0.72200 | 1.21700 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
PBE-D3BJ | PBE GGA Exchange-Correlation Functional | 1.00000 | 0.78750 | — | — | 0.42890 | 4.44070 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
PBE0-D | PBE0 Hybrid GGA Exchange-Correlation Functional | 0.60000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction
PBE0-D3 | PBE0 Hybrid GGA Exchange-Correlation Functional | 1.00000 | 0.92800 | 1.28700 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
PBE0-D3BJ | PBE0 Hybrid GGA Exchange-Correlation Functional | 1.00000 | 1.21770 | — | — | 0.41450 | 4.85930 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
dlDF+D | Dispersionless Hybrid Meta-GGA XC Functional | 1.00000 | — | — | — | — | — | -DAS2010 | Podeszwa and Szalewicz Dispersion Correction
dlDF+D09 | Dispersionless Hybrid Meta-GGA XC Functional | 1.00000 | — | — | — | — | — | -DAS2009 | Podeszwa and Szalewicz Dispersion Correction
wB97X-D | Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion | 1.00000 | — | — | 6.00000 | — | — | -CHG | Chai and Head-Gordon Dispersion Correction