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

  • Authors:

  • Marcin Makowski;Feng Long Gu;Yuriko Aoki

  • Affiliations:

  • (Correspd. E-mail: makowskm@chemia.uj.edu.pl) Department of Molecular and Material Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan;Ctr. for Computational Quantum Chemistry, South China Normal Univ., Guangzhou, 510006 China and CREST, Japan Science and Technology Agency (JST), Kawaguchi Ctr. Bldg., Honcho 4-1-8, Kawaguchi, Sai ...;Dept. of Molecular and Material Sci., Kyushu Univ., Fukuoka and CREST, Japan Science and Technology Agency (JST), Kawaguchi Center Building, Honcho 4-1-8, Kawaguchi, Saitama, 332-0012, Japan

  • Venue:
  • Journal of Computational Methods in Sciences and Engineering - Atomic and molecular nonlinear optics: Theory, Experiment and Computation A homage to the pioneering work of Stanisław Kielich (1925-1993)
  • Year:
  • 2010

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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.