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Translation of STO charge distributions
Author(s) -
Fernández Rico J.,
López R.,
Ema I.,
Ramírez G.
Publication year - 2005
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.20219
Subject(s) - charge (physics) , translation (biology) , statistical physics , chemistry , computer science , physics , quantum mechanics , gene , biochemistry , messenger rna
Barnett and Coulson's ζ‐function method (M. P. Barnett and C. A. Coulson, Philos. Trans. R. Soc., Lond. A 1951, 243, 221) is one of the main sources of algorithms for the solution of multicenter integrals with Slater‐type orbitals. This method is extended here from single functions to two‐center charge distributions, which are expanded at a third center in terms of spherical harmonics times analytical radial factors. For s – s distributions, the radial factors are given by a series of factors corresponding to the translation of s ‐type orbitals. For distributions with higher quantum numbers, they are obtained from those of the s – s distributions by recurrence. After analyzing the convergence of the series, a computational algorithm is proposed and its practical efficiency is tested in three‐center ( AB | CC ) repulsion integrals. In cases of large basis sets, the procedure yields about 12 correct significant figures with a computational cost of a few microseconds per integral. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 846–855, 2005