𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The implementation of ab initio quantum chemistry calculations on transputers

✍ Scribed by M. D. Cooper; I. H. Hillier

Publisher
Springer Netherlands
Year
1991
Tongue
English
Weight
951 KB
Volume
5
Category
Article
ISSN
0920-654X

No coin nor oath required. For personal study only.

✦ Synopsis

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 small parallel computer systems, very high efficiencies having been achieved, particularly in the cases of direct SCF and geometry optimization with large basis sets.

The work, although performed upon one particular parallel system, the Meiko Computing Surface, is applicable to a wide range of parallel systems with both shared and distributed memory.

πŸ“œ SIMILAR VOLUMES

Ab initio quantum chemistry on the Cray
Ab initio quantum chemistry on the Cray T3E massively parallel supercomputer: II
✍ Sosa, C. P.; Ochterski, J.; Carpenter, J.; Frisch, M. J. πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 272 KB

Gaussian-94 is the series of electronic structure programs. It is an integrated system to model a broad range of molecular systems under a variety of conditions, performing its calculations from the basic laws of quantum chemistry. This new version includes methods and algorithms for scalable massiv