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Title: Robust and efficient variational fitting of Fock exchange

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:
;  [1]
  1. Departamento de Química, CINVESTAV. Avenida Instituto Politénico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)
Publication Date:
OSTI Identifier:
22308223
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICAL METHODS AND COMPUTING; ACCURACY; ALGORITHMS; ELECTRONS; EQUATIONS; HARTREE-FOCK METHOD