Linear-scaling divide-and-conquer second-order Møller-Plesset perturbation calculation for open-shell systems: Implementation and application

Takeshi Yoshikawa, Masato Kobayashi, Hiromi Nakai

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

We have developed the spin-unrestricted divide-and-conquer (DC)-based linear-scaling self-consistent field method for treating open-shell systems (Kobayashi et al. in Chem Phys Lett 500:172, 2010). Because the method does not require the position of excess spins or charges, it made the treatment of large spin-delocalized systems tractable. The present study extends the DC-based unrestricted open-shell scheme to the correlated second-order Møller-Plesset perturbation (MP2) theory. Numerical applications to polyene cations demonstrate that the present method gives highly accurate results with less computational costs even for spin-delocalized systems.

Original languageEnglish
Pages (from-to)411-417
Number of pages7
JournalTheoretical Chemistry Accounts
Volume130
Issue number2-3
DOIs
Publication statusPublished - 2011 Oct 1

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Keywords

  • Electron correlation
  • Linear-scaling computation
  • MP2 theory
  • Open-shell system
  • Unrestricted orbital

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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