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

Marcin Makowski; Feng Long Gu; Yuriko Aoki

doi:10.3233/JCM-2010-0312

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 journal › Article › peer-review

4 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 language	English
Pages (from-to)	459-467
Number of pages	9
Journal	Journal of Computational Methods in Sciences and Engineering
Volume	10
Issue number	3-6
DOIs	https://doi.org/10.3233/JCM-2010-0312
Publication status	Published - Dec 1 2010

All Science Journal Classification (ASJC) codes

Engineering(all)
Computer Science Applications
Computational Mathematics

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10.3233/JCM-2010-0312

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

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.",

author = "Marcin Makowski and Gu, {Feng Long} and Yuriko Aoki",

year = "2010",

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doi = "10.3233/JCM-2010-0312",

language = "English",

volume = "10",

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journal = "Journal of Computational Methods in Sciences and Engineering",

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number = "3-6",

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TY - JOUR

T1 - Elongation-CIS method

T2 - Describing excited states of large molecular systems in regionally localized molecular orbital basis

AU - Makowski, Marcin

AU - Gu, Feng Long

AU - Aoki, Yuriko

PY - 2010/12/1

Y1 - 2010/12/1

N2 - 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.

AB - 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.

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U2 - 10.3233/JCM-2010-0312

DO - 10.3233/JCM-2010-0312

M3 - Article

AN - SCOPUS:79952742498

SN - 1472-7978

VL - 10

SP - 459

EP - 467

JO - Journal of Computational Methods in Sciences and Engineering

JF - Journal of Computational Methods in Sciences and Engineering

IS - 3-6

ER -

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

Abstract

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