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An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies

Baker, Jon ; Wolinski, Krzysztof

Journal of Computational Chemistry, 30 November 2011, Vol.32(15), pp.3304-3312 [Revue évaluée par les pairs]

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  • Titre:
    An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies
  • Auteur: Baker, Jon ; Wolinski, Krzysztof
  • Sujets: Ump2 Energies ; Saebo–Almlöf Direct Integral Transformation ; Parallel Algorithm
  • Fait partie de: Journal of Computational Chemistry, 30 November 2011, Vol.32(15), pp.3304-3312
  • Description: 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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
  • Langue: Anglais
  • Identifiant: ISSN: 0192-8651 ; E-ISSN: 1096-987X ; DOI: 10.1002/jcc.21924

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