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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21924
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|a pubmed24n0706.xml
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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 unrestricted canonical MP2 energies
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|c 2011
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|a Text
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|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 21.02.2012
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|a Date Revised 28.09.2011
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a We present details of our efficient implementation of full accuracy unrestricted open-shell second-order canonical Møller-Plesset (MP2) energies, both serial and parallel. The algorithm is based on our previous restricted closed-shell MP2 code using the Saebo-Almlöf direct integral transformation. Depending on system details, UMP2 energies take from less than 1.5 to about 3.0 times as long as a closed-shell RMP2 energy on a similar system using the same algorithm. Several examples are given including timings for some large stable radicals with 90+ atoms and over 3600 basis functions
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|a Journal Article
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|a Wolinski, Krzysztof
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 15 vom: 30. Nov., Seite 3304-12
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:32
|g year:2011
|g number:15
|g day:30
|g month:11
|g pages:3304-12
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|u http://dx.doi.org/10.1002/jcc.21924
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