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Modified Gaussian functions and their use in quantum chemistry. I. Integrals

✍ Scribed by A. Gołlebiewski; J. Mrozek

Publisher
John Wiley and Sons
Year
1973
Tongue
English
Weight
376 KB
Volume
7
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A modified Gaussian function g(u, v, w, a, R) = const
equation image
s(a, R) is considered where l = u + v + w, s (a, R) is a 1__s__‐type Gaussian function centered at R, a is the coefficient in the exponent of the 1 s Gaussian function and X, Y, Z are components of R. General formulae are derived for overlap integrals, kinetic energy integrals, nuclear attraction integrals, and electron repulsion integrals, valid for any l. The formulae are much simpler than those derived by Huzinaga for Cartesian Gaussian functions.

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