✦ LIBER ✦
Concise, open-ended implementation of Rys polynomial evaluation of two-Electron integrals
✍ Scribed by Joseph D. Augspurger; David E. Bernholdt; Clifford E. Dykstra
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 472 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
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,f,g,…). These are important features in certain applications, such as molecular properties and property gradients.