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In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations. For the Coulomb part the previously introduced Split-RI-J variant (F. Neese, J. Comput. Chem. 24 (2003) 1740) of the well-known ‘density fitting’ approximation is used. The exchange part is formed by...
Several variants of coupled electron pair type approximations are compared with respect to their accuracy in the prediction of bond distances, harmonic vibrational frequencies and anharmonic corrections for a range of closed-shell diatomic molecules. In the first part of the paper the coupled-electron pair (CEPA) methods (CEPA/1,2,3) are discussed. Extensions of these methods allow the derivation...
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