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Numerical integration using rys polynomials

✍ Scribed by Harry F. King; Michel Dupuis


Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
870 KB
Volume
21
Category
Article
ISSN
0021-9991

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πŸ“œ SIMILAR VOLUMES


Concise, open-ended implementation of Ry
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## Abstract A quadrature‐point‐driven implementation of the standard Rys polynomial method for computing two‐electron repulsion integrals of gaussian basis functions has been found to be both concise and openended with respect to the angular momentum of the gaussian functions (i.e., __s__,__p__,__d

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A method is presented to compute a surface integral over an arbitrary domain using only the values of the integrand function at the vertices of a square mesh. The method provides suitable weights to be given only to the points of the mesh close to the boundary of the integration domain, and can be e