Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis

Marcin Makowski, Feng Long Gu, Yuriko Aoki

    Research output: Contribution to journalArticle

    3 Citations (Scopus)

    Abstract

    The elongation methodology is extended towards description of excited states through the ab initio CIS expansions in regionally localized molecular orbital basis. The formalism and implementation of the elongation-CIS method are presented. The expected accuracy of the method in comparison to the conventional CIS approach is illustrated by the results of calculations for model systems.

    Original languageEnglish
    Pages (from-to)459-467
    Number of pages9
    JournalJournal of Computational Methods in Sciences and Engineering
    Volume10
    Issue number3-6
    DOIs
    Publication statusPublished - Dec 1 2010

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    Excited States
    Molecular orbitals
    Elongation
    Excited states
    Methodology
    Model

    All Science Journal Classification (ASJC) codes

    • Engineering(all)
    • Computer Science Applications
    • Computational Mathematics

    Cite this

    Elongation-CIS method : Describing excited states of large molecular systems in regionally localized molecular orbital basis. / Makowski, Marcin; Gu, Feng Long; Aoki, Yuriko.

    In: Journal of Computational Methods in Sciences and Engineering, Vol. 10, No. 3-6, 01.12.2010, p. 459-467.

    Research output: Contribution to journalArticle

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