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|a (NLM)12116384
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|a DE-627
|b ger
|c DE-627
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|a eng
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|a Baker, Jon
|e verfasserin
|4 aut
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|a An efficient parallel algorithm for the calculation of canonical MP2 energies
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|c 2002
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
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|2 rdacarrier
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|a Date Completed 17.12.2002
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|a Date Revised 03.11.2003
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1150-1156, 2002
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|a 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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|a Journal Article
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|a Pulay, Peter
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 23(2002), 12 vom: 01. Sept., Seite 1150-6
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:23
|g year:2002
|g number:12
|g day:01
|g month:09
|g pages:1150-6
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