Application of Explicitly Localized Molecular Orbitals to Electronic Structure Calculations

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 the...

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Bibliographic Details
Published in:	Chimia Vol. 66; no. 4
Main Authors:	Piotr de Silva, Marcin Makowski, Jacek Korchowiec
Format:	Journal Article
Language:	English
Published:	Swiss Chemical Society 01-01-2012
Subjects:	Correlation energy Local møller-plesset second-order perturbation theory (local mp2) Molecular orbital localization schemes Regional localized molecular orbitals (rlmo)
Online Access:	Get full text
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Summary:	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.
ISSN:	0009-4293 2673-2424
DOI:	10.2533/chimia.2012.178