ISSN:
0192-8651
Keywords:
full configuration interaction
;
ab initio methods
;
acetylene molecule
;
parallel computation
;
message passing
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A parallel full configuration interaction (FCI) code, implemented on a distributed memory MPP computer, has been modified in order to use a direct algorithm to compute the lists of mono- and biexcitations each time they are needed. We were able to perform FCI calculations on the ground state of the acetylene molecule with two different basis sets, corresponding to more than 2.5 and 5 billion Slater determinants, respectively. The calculations were performed on a Cray-T3D and a Cray-T3E, both machines having 128 processors. Performance and comparison between the two computers are reported and discussed. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 658-672, 1998
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
