title: Robust and efficient variational fitting of Fock exchange.
abstract: We propose a new variational fitting approach for Fock exchange that requires only the calculation of analytical three-center electron repulsion integrals. It relies on localized molecular orbitals and Hermite Gaussian auxiliary functions. The working equations along with a detailed description of the implementation are presented. The computational performance of the new algorithm is analyzed by benchmark calculations on systems with different dimensionality. Comparison with standard four-center and three-center electron repulsion integral Hartree-Fock calculations shows an excellent accuracy-performance relation.
authors.affiliation: Departamento de Química, CINVESTAV. Avenida Instituto Politénico Nacional 2508, A.P. 14-740, México D.F. 07000, Mexico.
authors.forename: Daniel
authors.initials: D
authors.lastname: Mejía-Rodríguez
authors.affiliation: Departamento de Química, CINVESTAV. Avenida Instituto Politénico Nacional 2508, A.P. 14-740, México D.F. 07000, Mexico.
authors.forename: Andreas M
authors.initials: AM
authors.lastname: Köster