Parallel implementation of electron correlation methods
The parallel implementation of multireference configuration
interaction (MRCI) [1,2] and coupled-cluster (CCSD) methods [3]
in the MOLPRO quantum chemistry package is described. All methods
can be performed in conventional (with storage of
the two-electron integrals) or integral-direct (integrals
recomputed when needed) manner. The integral-direct
implementation [4] is very modular and particularly suitable
for parallelization. The performance is demonstrated for
various platforms with up to 512 processors.
[1] A. J. Dobbyn and P. J. Knowles and R. J. Harrison,
J. Comp. Chem., in press.
[2] Z. Y. Jiang and M. Becker and H.-J. Werner,
Proceedings of the International Conference on Parallel and
Distributed Processing Techniques and Applications (PDPTA'98)
[3] Z. Y. Jiang, M. Schuetz, and H.-J. Werner, work in progress.
[4] M. Schuetz, R. Lindh and H.-J. Werner, Mol. Phys., in press.
Last modified June 25, 1998
(hiper98@ethz.ch)
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