Charge-transfer (CT) orbitals for the one-electron description of CT excitations in a wide range of donor-acceptor separations

O. V. Gritsenko

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

A transformation of the virtual Kohn-Sham orbitals is proposed to a set of charge-transfer orbitals (CTOs) adapted to description of CT excitations. The CTO scheme offers a simple estimate of the CT excitation energy with an orbital energy difference. This estimate reproduces well the reference values of the configuration interaction (CI) method in a wide range of donor-acceptor separations in the paradigmatic He-Be complex. CTO-based orbital energy and shape indices are proposed to assess the suitability of the CT description with virtual orbitals of a given basis set. Both indices yield correct trends for the Kohn-Sham and Hartree-Fock orbitals.

Original languageEnglish
Pages (from-to)51-54
Number of pages4
JournalChemical Physics Letters
Volume667
DOIs
Publication statusPublished - Jan 2017

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