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Evaluation of the alpha-function for large parameter values

โœ Scribed by H. W. Jones; J. L. Jain

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

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โœฆ Synopsis

In carrying out our plan for doing multicenter molecular integrals over Slater-type orbitals, it is necessary to evaluate the Lowdin a-function over a grid from the origin of the coordinate system to the displacement distance of the center of the orbital. A previous article obtained excellent results by expanding the exponentials in the a-function, for both interior and exterior regions. However, if the displacement distance multiplied by the screening constant, i.e., the ( a parameter, is larger than 16, we suggest that it may be more efficient in time and storage if we use the closed formula for the a-function for values of the radial distance r greater than 8. This remarkable rule of thumb was tested for a variety of orbitals up to ( a = 64 and one to ( a = 128. Also, in the exterior region, the formula may always be used if ( a 2 16. This strategy necessitates using the formula in quadruple precision arithmetic.

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