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J Chem Phys. 2004 Dec 1;121(21):10385-91.

A new localization scheme for the elongation method.

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1
Group, PRESTO, Japan Science and Technology Agency (JST), Kawaguchi Center Building, Honcho 4-1-8, Kawaguchi, Saitama 332-0012, Japan.

Abstract

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.

PMID:
15549918
DOI:
10.1063/1.1812736
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