Methods for rapid evaluation of electron repulsion integrals in large-scale LCGO calculations

Autor:	Jan Almlöf
Rok vydání:	1997
Předmět:	Physics Transformation (function) Scale (ratio) Zero differential overlap Computational chemistry Slater integrals Molecular symmetry Electron Statistical physics Physical and Theoretical Chemistry
Zdroj:	Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97:10-13
ISSN:	1432-2234 1432-881X
DOI:	10.1007/s002140050233
Popis:	A method is proposed for efficient use of molecular symmetry in the evaluation of two-electron integrals. This provides a means of avoiding the recalculation of symmetry-redundant integrals, and of symmetry-blocking matrices and supermatrices without the usual time-consuming transformation procedures. Various methods for speeding up the calculation of integrals are also discussed. Integral calculation times are given for some representative molecules.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4ce2e14d301a718dc1bd0b14b958bd8c https://doi.org/10.1007/s002140050233 Zobrazit plný text záznamu Full text from SpringerLink