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An efficient parallel algorithm for the calculation of canonical MP2 energies

✍ Scribed by Jon Baker; Peter Pulay

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
111 KB
Volume
23
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

We present the parallel version of a previous serial algorithm for the efficient calculation of canonical MP2 energies (Pulay, P.; Saebo, S.; Wolinski, K. Chem Phys Lett 2001, 344, 543). It is based on the Saebo–Almlöf direct‐integral transformation, coupled with an efficient prescreening of the AO integrals. The parallel algorithm avoids synchronization delays by spawning a second set of slaves during the bin‐sort prior to the second half‐transformation. Results are presented for systems with up to 2000 basis functions. MP2 energies for molecules with 400–500 basis functions can be routinely calculated to microhartree accuracy on a small number of processors (6–8) in a matter of minutes with modern PC‐based parallel computers. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1150–1156, 2002

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