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Open Access Application of Explicitly Localized Molecular Orbitals to Electronic Structure Calculations

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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 Møller-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.

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Keywords: CORRELATION ENERGY; LOCAL MØLLER-PLESSET SECOND-ORDER PERTURBATION THEORY (LOCAL MP2); MOLECULAR ORBITAL LOCALIZATION SCHEMES; REGIONAL LOCALIZED MOLECULAR ORBITALS (RLMO)

Document Type: Research Article

Affiliations: 1: SCS-Metrohm Foundation Award winner for best oral presentation, Department of Theoretical Chemistry Faculty of Chemistry, Jagiellonian University R. Ingardena 3, 30-060 Kraków, Poland; Département de Chimie Physique Université de Genève 30, quai Ernest-Ansermet CH-1211 Genève 4, Switzerland [email protected] 2: Department of Theoretical Chemistry Faculty of Chemistry, Jagiellonian University R. Ingardena 3, 30-060 Kraków, Poland. [email protected] 3: Department of Theoretical Chemistry Faculty of Chemistry, Jagiellonian University R. Ingardena 3, 30-060 Kraków, Poland. [email protected]

Publication date: 01 April 2012

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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