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Formal analysis of effective core potential methods
1Eloret Corporation, Sunnyvale, California 94087, USA. dyall@pegasus.arc.nasa.gov
Journal of Chemical Information and Computer Sciences
|February 24, 2001
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.