An efficient parallel algorithm for the calculation of canonical MP2 energies
Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1150-1156, 2002
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 23(2002), 12 vom: 01. Sept., Seite 1150-6 |
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| Format: | Aufsatz |
| Sprache: | English |
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2002
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1150-1156, 2002 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 |
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| Beschreibung: | Date Completed 17.12.2002 Date Revised 03.11.2003 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |