Application of Explicitly Localized Molecular Orbitals to Electronic Structure Calculations

Piotr de Silva, Marcin Makowski, Jacek Korchowiec

Research output: Contribution to journalConference articlepeer-review

Abstract

We have recently generalized the method for localizing orbitals on a set of predefined molecular fragments [Phys. Chem. Chem. Phys. 2012, 14, 546]. The regional localized molecular orbitals (RLMO) are well suited for exploiting the locality of electronic correlation at post-Hartree-Fock level of theory. In this paper, the adequacy of RLMO representation is tested in the second-order local Moller-Plesset (LMP2) perturbation theory. Two model systems, namely, n-pentadecane and trans-retinal, are considered. Adequacy of RLMO/LMP2 method is discussed in conjunction with 'exact' MP2 and Pipek-Mezey LMP2 calculations. It is demonstrated that RLMO/MP2 method reduces correlation space and reproduces more than 99% of the correlation energy.
Original languageEnglish
JournalChimia
Volume66
Issue number4
Pages (from-to)178-181
Number of pages4
ISSN0009-4293
DOIs
Publication statusPublished - 2012
Externally publishedYes
EventSCS Fall Meeting 2011 - Lausanne, Switzerland
Duration: 9 Sep 2011 → …

Other

OtherSCS Fall Meeting 2011
Country/TerritorySwitzerland
CityLausanne
Period09/09/2011 → …

Keywords

  • Correlation energy
  • Local Møller-Plesset second-order perturbation theory (local MP2)
  • Molecular orbital localization schemes
  • Regional localized molecular orbitals (RLMO)

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