✦ LIBER ✦
An efficient method of implementing the horizontal recurrence relation in the evaluation of electron repulsion integrals using Cartesian Gaussian functios
✍ Scribed by Ungsik Ryu; Yoon Sup Lee; Roland Lindh
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 558 KB
- Volume
- 185
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The tree search problem is considered for optimizing the horizontal recurrence relation step, which is a three-dimensional recurrence relation used in generating two-electron integrals. By eliminating redundant work, it is possible to achieve 13%, 25%. 38% and 44% savings in floating point operations and 21%, 34%, 46% and 53% reductions in memory requirements for the (fflff), (g&g), (hh j hh) and (iii ii) cases, respectively. These savings and reductions will lead to quite efficient two-electron integral and derivative programs when high angular momentum functions are included.