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Functionals: Hybrids
Hybrids are not pure DFT functionals. Instead a hybrid calculation is a mixture of a DFT and a Hartree Fock calculation. Even though the
Hartree Fock (HF) equations and the KohnSham (KS) equations look very similar the theories behind them are very different. In particular
the Hartree Fock equations stems from a minimization with respect to the single particle wave functions building up the Slater determinant
many body wave function while the KS equations stems from minimization
with respect to the density.
 B3LYP:
Densityfunctional thermochemistry. III. The role of exact exchange
A. D. Becke
J. Chem. Phys. 98, 5648 (1993) (subscription needed) and
Ab Initio Calculation of Vibrational Absorption and Circular
Dichroism Spectra Using Density Functional Force Fields
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch
J. Phys. Chem. 98, 11623 (1994)
(pdf, subscription needed).
 TPSSh:
Comparative assessment of a new nonempirical density functional: Molecules and hydrogenbonded complexes
V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew
J. Chem. Phys. 119, 12129 (2003) (subscription needed).
More information about hybrids will appear on this page. Please come back.
