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

Issue title: Atomic and molecular nonlinear optics: Theory, Experiment and Computation A homage to the pioneering work of Stanisław Kielich (1925-1993)

Guest editors: G. Maroulis, T. Bancewicz, B. Champagne and A.D. Buckingham

Article type: Research Article

Authors: Makowski, Marcin^{a; *} | Gu, Feng Long^{b; c} | Aoki, Yuriko^{a; c}

Affiliations: [a] Department of Molecular and Material Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan | [b] Center for Computational Quantum Chemistry, South China Normal University, Guangzhou, 510006 China | [c] CREST, Japan Science and Technology Agency (JST), Kawaguchi Center Building, Honcho 4-1-8, Kawaguchi, Saitama, 332-0012, Japan

Correspondence: [*] Corresponding author: Department of Theoretical Chemistry, Jagiellonian University, Ingardena 3, Kraków, 30-060 Poland. E-mail: makowskm@chemia.uj.edu.pl.

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.

Keywords: Elongation method, excited states, configuration interaction

DOI: 10.3233/JCM-2010-0312

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 10, no. 3-6, pp. 473-481, 2010