Numerical integration using rys polynomials
β Scribed by Harry F. King; Michel Dupuis
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 870 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0021-9991
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract A quadratureβpointβdriven implementation of the standard Rys polynomial method for computing twoβelectron 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
Following an earlier proposal to evaluate electron repulsion integrals over Gaussian basis functions by a numerical quadrature based on a set of orthogonal polynomials (Rys polynomials), a computational procedure is outlined for efficient evaluation of the two-dimensional integrals Zx, Zy , and I,.
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