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Double-Hybrid functionals available in Psi4ΒΆ
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? C_SCS? SS/OS Dispersion? Dispersion Description
B2PLYP B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000
B2PLYP-D B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 -D2 Grimme’s -D2 Dispersion Correction
B2PLYP-D3 B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 -D3ZERO Grimme’s -D3 (zero-damping) Dispersion Correction
B2PLYP-D3BJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 -D3BJ Grimme’s -D3 (BJ-damping) Dispersion Correction
B2PLYP-D3M B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 -D3MZERO Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction
B2PLYP-D3MBJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 -D3MBJ Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction
PBE0-2 PBE0-2 Double Hydrid Exchange-Correlation Functional Y 0.793701 0.500000