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Analytic Löwdin alpha-function method for two-center electron-repulsion integrals over slater-type orbitals

✍ Scribed by Herbert W. Jones

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
410 KB
Volume
12
Category
Article
ISSN
0192-8651

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✦ Synopsis

Using the Lowdin alpha-function method in which displaced orbitals are expanded in spherical harmonics, two-center, two-electron repulsion integrals of the Coulomb, hybrid, and exchange type are done analytically using Slater-type orbitals. Computer algebra and integer arithmetic are used to obtain analytic results and avoid cancellation errors by the generation of rational matrix elements for C, E, and F matrices that are used to express the a-function. The formula for the exchange integral is kept simple by reversing the order of integration over each part of a split quadrant. Only two basic integrals are used that are first efficiently evaluated by using look-up tables and then used repeatedly.

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