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• W2078446742 endingPage "044109" @default.
• W2078446742 startingPage "044109" @default.
• W2078446742 abstract "Perturbed localized molecular orbitals (LMOs), correct to first order in an applied static perturbation and consistent with a chosen localization functional, are calculated using analytic derivative techniques. The formalism is outlined for a general static perturbation and variational localization functionals. Iterative and (formally) single-step approaches are compared. The implementation employs an iterative sequence of 2x2 orbital rotations. The procedure is verified by calculations of molecular electric-field perturbations. Boys LMO contributions to the electronic static polarizability and the electric-field perturbation of the r(2) expectation value are calculated and analyzed for ethene, ethyne, and fluoroethene (H(2)C=CHF). For ethene, a comparison is made with results from a Pipek-Mezey localization. The calculations show that a chemically intuitive decomposition of the calculated properties is possible with the help of the LMO contributions and that the polarizability contributions in similar molecules are approximately transferable." @default.
• W2078446742 created "2016-06-24" @default.
• W2078446742 creator A5007821807 @default.
• W2078446742 creator A5033751860 @default.
• W2078446742 date "2010-07-28" @default.
• W2078446742 modified "2023-10-16" @default.
• W2078446742 title "Analyzing molecular static linear response properties with perturbed localized orbitals." @default.
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• W2078446742 doi "https://doi.org/10.1063/1.3455709" @default.
• W2078446742 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20687635" @default.
• W2078446742 hasPublicationYear "2010" @default.
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