.. table:: Dispersion-Corrected functionals available in |PSIfour| +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B2PLYP-D3M | B2PLYP Double Hybrid Exchange-Correlation Functional | 0.64000 | 0.71754 | 1.31313 | 0.01604 | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B2PLYP-D3MBJ | B2PLYP Double Hybrid Exchange-Correlation Functional | 0.64000 | 0.67282 | --- | --- | 0.48643 | 3.65647 | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-CHG | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.00000 | --- | --- | 6.00000 | --- | --- | -CHG | Chai and Head-Gordon Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.05000 | --- | --- | 20.00000 | --- | --- | -D2 | Grimme's -D2 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.05000 | --- | --- | 23.00000 | --- | --- | -D1 | Grimme's -D1 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D3 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.00000 | 1.70300 | 1.26100 | 14.00000 | --- | --- | -D3ZERO | Grimme's -D3 (zero-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D3BJ | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.00000 | 1.98890 | --- | --- | 0.39810 | 4.42110 | -D3BJ | Grimme's -D3 (BJ-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D3M | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.00000 | 1.53298 | 1.33815 | 0.01399 | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D3MBJ | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.00000 | 1.46668 | --- | --- | 0.27867 | 4.60631 | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP5-D | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | 1.05000 | --- | --- | 20.00000 | --- | --- | -D2 | Grimme's -D2 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP5-D3 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | 1.00000 | 1.70300 | 1.26100 | 14.00000 | --- | --- | -D3ZERO | Grimme's -D3 (zero-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP5-D3BJ | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | 1.00000 | 1.98890 | --- | --- | 0.39810 | 4.42110 | -D3BJ | Grimme's -D3 (BJ-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP5-D3M | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | 1.00000 | 1.53298 | 1.33815 | 0.01399 | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP5-D3MBJ | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | 1.00000 | 1.46668 | --- | --- | 0.27867 | 4.60631 | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B97-D3M | B97-D Pure-GGA Exchange-Correlation Functional | 1.00000 | 1.02008 | 1.15181 | 0.03596 | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | B97-D3MBJ | B97-D Pure-GGA Exchange-Correlation Functional | 1.00000 | 1.20699 | --- | --- | 0.24018 | 3.86443 | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) 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 (VWN1-RPA) | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | BLYP-D3M | BLYP GGA Exchange-Correlation Functional | 1.00000 | 1.84169 | 1.27964 | 0.01437 | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | BLYP-D3MBJ | BLYP GGA Exchange-Correlation Functional | 1.00000 | 1.87501 | --- | --- | 0.44849 | 3.61068 | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | BP86-D | BP86 GGA Exchange-Correlation Functional | 1.05000 | --- | --- | 20.00000 | --- | --- | -D2 | Grimme's -D2 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | BP86-D1 | BP86 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | BP86-D3M | BP86 GGA Exchange-Correlation Functional | 1.00000 | 1.94517 | 1.23346 | --- | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | BP86-D3MBJ | BP86 GGA Exchange-Correlation Functional | 1.00000 | 3.14028 | --- | --- | 0.82185 | 2.72815 | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) 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 | --- | --- | 20.00000 | --- | --- | -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 | 0.90000 | 0.00420 | 23.00000 | 0.80400 | 0.21951 | -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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | PBE-D3M | PBE GGA Exchange-Correlation Functional | 1.00000 | --- | 2.34022 | 0.12943 | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | PBE-D3MBJ | PBE GGA Exchange-Correlation Functional | 1.00000 | 0.35894 | --- | --- | 0.01209 | 5.93895 | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | PBE0-D3M | PBE0 Hybrid GGA Exchange-Correlation Functional | 1.00000 | 0.00008 | 2.07795 | 0.11675 | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | PBE0-D3MBJ | PBE0 Hybrid GGA Exchange-Correlation Functional | 1.00000 | 0.52882 | --- | --- | 0.00791 | 6.16233 | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | WPBE-D3 | PBE SR-XC Functional (HJS Model) | 1.00000 | 1.27900 | 1.35500 | 14.00000 | --- | --- | -D3ZERO | Grimme's -D3 (zero-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | WPBE-D3M | PBE SR-XC Functional (HJS Model) | 1.00000 | 1.28062 | 1.36636 | 0.00316 | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | wPBE-D3BJ | PBE SR-XC Functional (HJS Model) | 1.00000 | 1.85410 | --- | --- | 0.39190 | 5.08970 | -D3BJ | Grimme's -D3 (BJ-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+ | wPBE-D3MBJ | PBE SR-XC Functional (HJS Model) | 1.00000 | 0.90656 | --- | --- | 0.56376 | 3.59368 | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+-----------------------------------------------------------------------------+