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Exploiting non-abelian point group symmetry in direct two-electron integral transformations |
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| Authors: | Marco Häser Jan Almlöf Martin W Feyereisen |
| Institution: | (1) Institut für Physikalische Chemie (Theoret. Chemie), Universität Karlsruhe (TH), Kaiserstr. 12, W-7500 Karlsruhe 1, Federal Republic of Germany;(2) Department of Chemistry and Minnesota Supercomputer Institute, University of Minnesota, 55415 Minneapolis, Minnesota, USA;(3) Present address: Minnesota Supercomputer Institute, 1200 Washington Ave. S., 55415 Minneapolis, MN, USA;(4) Present address: Department of Chemistry, University of Utah, 84112 Salt Lake City, UT, USA |
| Abstract: | Summary A simple and general scheme to exploit any discrete point group symmetry in two-electron integral transformations is introduced. It has been implemented together with integral pre-screening techniques in direct two-electron integral transformations. Its application has also been extended to subsequent MO integral processing steps like MP2 or solution of the coupled-perturbed Hartree-Fock equations (CPHF). Timings for representative applications are presented. |
| Keywords: | Symmetry Integral transformation Direct methods Molecular orbitals Electron repulsion integrals Two-electron integrals MP2 CPHF |
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