Rapid computation of all sets of electron-repulsion integrals for large-scale molecules

A concept of nonredundant sets of primitive gaussian basis functions is described, which proved highly efficient for rapid computing all sets of electron-repulsion integrals. Combination of the RT parallel algorithm with the nonredundant method demonstrated performance faster than the G amess progra...

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Veröffentlicht in:	Chemical Physics Letters Jg. 377; H. 1; S. 43 - 48
Hauptverfasser:	Takashima, Hajime, Kitamura, Kunihiro
Format:	Journal Article
Sprache:	Englisch Japanisch
Veröffentlicht:	Amsterdam Elsevier B.V 01.08.2003 Elsevier BV Elsevier Science
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics Repulsion integral Molecules Computation time SCF calculations Calculation methods
ISSN:	0009-2614, 1873-4448
Online-Zugang:	Volltext
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