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: Chapter in Book/Report/Conference proceedingChapter

    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
    Title of host publicationAtomic and Molecular Nonlinear Optics
    Subtitle of host publicationTheory, Experiment and Computation. A Homage to the Pioneering work of Stanislaw Kielich (1925-1993)
    PublisherIOS Press
    Pages355-363
    Number of pages9
    ISBN (Print)9781607507413
    DOIs
    Publication statusPublished - May 1 2011

    All Science Journal Classification (ASJC) codes

    • Medicine(all)

    Cite this

    Makowski, M., Gu, F. L., & Aoki, Y. (2011). Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis. In Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation. A Homage to the Pioneering work of Stanislaw Kielich (1925-1993) (pp. 355-363). IOS Press. https://doi.org/10.3233/978-1-60750-742-0-355