The implementation of ab initio quantum chemistry calculations on transporters.
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.
Department of Chemistry, University of Manchester, Manchester, U.K.
M D
MD
Cooper
I H
IH
Hillier
D003201:Computers; D004583:Electrons; D008958:Models, Molecular; D009020:Morphine / Q000737:chemistry; D009578:Nitrobenzenes / Q000737:chemistry; D011789:Quantum Theory
D009578:Nitrobenzenes; D009020:Morphine; C036077:nitrobenzene