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On approximating electron repulsion integrals with linear combination of atomic-electron distributions

โœ Scribed by Seiichiro Ten-No; Suehiro Iwata

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
505 KB
Volume
60
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

We recently investigated some features of atomic-electron distributions which are products of atomic orbitals without linear redundancies. Then, the atomic-electron distributions were employed as expansion functions of molecular charge distributions in the three-center expansion method for electron repulsion integrals. It turned out that the method is very accurate even after substantial reductions of required integrals. We shall illustrate the method and discuss its applicability to many electron theories.

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