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Research Article

Formal Analysis of Effective Core Potential Methods

Kenneth G. Dyall^†

Eloret Corporation, 690 W. Fremont Avenue, Sunnyvale, California 94087

J. Chem. Inf. Comput. Sci., 2001, 41 (1), pp 30–37

DOI: 10.1021/ci000048w

Publication Date (Web): October 12, 2000

†

E-mail: dyall@pegasus.arc.nasa.gov. Phone: (650) 604-6361.

Abstract

Effective core potentials are analyzed from the standpoint of the underlying frozen core approximation. The content of the pseudoorbital, the content of the potential, and the properties of both are elaborated, showing the points at which they differ from the frozen core approximation and where possible deficiencies might lie.

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