A new localization scheme for the elongation method

被引：105

作者：

Gu, FL

Aoki, Y

Korchowiec, J

Imamura, A

Kirtman, B

机构：

[1] JST, PRESTO, Grp, Kawaguchi, Saitama 3320012, Japan

[2] Kyushu Univ, Interdisciplinary Grad Sch Engn Sci, Dept Mol & Mat Sci, Fukuoka 8168580, Japan

[3] Jagiellonian Univ, K Guminski Dept Theoret Chem, PL-30060 Krakow, Poland

[4] Hiroshima Kokusai Gakuin Univ, Fac Engn, Dept Math, Aki Ku, Hiroshima 7390321, Japan

[5] Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93106 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 21期

关键词：

D O I：

10.1063/1.1812736

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A different localization scheme for the elongation method is developed based on regional molecular orbitals. This scheme is more efficient and more accurate than the previous one especially for covalently bonded systems with strongly delocalized pi electrons. Ab initio test calculations have been performed on three model systems: water chains, polyglycine, and cationic cyanine chains. The dependence on the size of the starting clusters and the effect of the basis set are investigated. Our results are compared with conventional ab initio calculations and it is found in all cases that the error per added unit levels off to a satisfactorily small value as long as the starting cluster is sufficiently large. (C) 2004 American Institute of Physics.

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页码：10385 / 10391

页数：7

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