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Issue 2, 2012
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Fast orbital localization scheme in molecular fragments resolution

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Abstract

The method for localizing orbitals on a set of predefined molecular fragments is introduced. Regional localized molecular orbitals (RLMO) are obtained through block diagonalization of the one-electron density matrix and further refinement of the resulting eigenvectors. The algorithm is fast and reliable, as is illustrated by a few examples. Potential applications range from conceptual insight into a chemical bonding to reduced scaling computational techniques. RLMOs are particularly well suited for fragmentation computational methods and for exploiting the locality of electronic correlation in post-HF methods.

Graphical abstract: Fast orbital localization scheme in molecular fragments resolution

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Publication details

The article was received on 12 May 2011, accepted on 11 Oct 2011 and first published on 25 Nov 2011


Article type: Paper
DOI: 10.1039/C1CP21530B
Citation: Phys. Chem. Chem. Phys., 2012,14, 546-552
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    Fast orbital localization scheme in molecular fragments resolution

    P. de Silva, M. Giebułtowski and J. Korchowiec, Phys. Chem. Chem. Phys., 2012, 14, 546
    DOI: 10.1039/C1CP21530B

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