𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Applications of the CRAY-1 for quantum chemistry calculations

✍ Scribed by V.R. Saunders; M.F. Guest

Book ID
107745028
Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
590 KB
Volume
26
Category
Article
ISSN
0010-4655

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

The calculation of R-matrix angular inte
The calculation of R-matrix angular integrals on the CRAY-1
✍ N.S. Scott; P.G. Burke πŸ“‚ Article πŸ“… 1982 πŸ› Elsevier Science 🌐 English βš– 233 KB

In this short note we describe some of the problems we have encountered on implementing the R-matrix codes of Berrington et al. on the CRAY-I. In particular we consider the calculation of R-matrix angular integrals which as currently implemented are not vectorizable. Since this section of the code i

The implementation of ab initio quantum
The implementation of ab initio quantum chemistry calculations on transputers
✍ M. D. Cooper; I. H. Hillier πŸ“‚ Article πŸ“… 1991 πŸ› Springer Netherlands 🌐 English βš– 951 KB

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