Ab initio quantum chemistry on microcomputers
โ Scribed by S.M. Colwell; N.C. Handy
- Book ID
- 119116981
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 507 KB
- Volume
- 170
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The RHF and geometry optimization sections of the ab initio quantum chemistry code, GAMESS, have been optimized for a network of parallel microprocessors, Inmos T800-20 transputers, using both indirect and direct SCF techniques. The results indicate great scope for implementation of such codes on sm
Two charge-conserving integral approximations are presented, one for nqlecting and another for approximating the less important integrals that arise in quantum chemicsl calculations on molecular systems. Results are presented for test calculations on ethylene and glycine.