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An Efficient Method for using Molecular Symmetry. In Advance Selection of Zero Integrals
Author(s) -
Kozmutza C.,
Ozoróczy Zs.
Publication year - 1986
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540070412
Subject(s) - symmetry (geometry) , zero (linguistics) , reduction (mathematics) , selection (genetic algorithm) , slater integrals , mathematics , physics , statistical physics , mathematical physics , computer science , mathematical analysis , geometry , artificial intelligence , philosophy , linguistics
The molecular symmetry has previously been used in an effective way for the reduction of the number of two‐electron integrals to be calculated. Here the method is further developed in such a way that the zero integrals due to the molecular symmetry can be easily selected in advance. It is pointed out, that this method, without using indices for the integrals does not need extra computational effort. The gain in computer time has been shown in the case of normal saturated hydrocarbons.