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A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges

1994; Wiley; Volume: 52; Issue: 1 Linguagem: Inglês

10.1002/qua.560520104

1097-461X

János G. Ángyán, Christophe Chipot,

Crystallography and molecular interactions

Abstract Some alternative methodologies for the construction of reliable charge density models, involving distributed multipole schemes, potential fitted atomic charges, and a recent approach proposed by Ferenczy, are compared and analyzed critically. Ferenczy's method, which combines the distributed multipole description and the classical least‐squares fit, allows one to get an insight into the well‐known shortcomings of standard potential‐ or field‐derived atomic charge models. It is now demonstrated that the conformational dependence of fitted point charges is not exclusively due to through‐space inductive effects, but that it can be partly rationalized by the reorientation of the atomic multipoles. © 1994 John Wiley & Sons, Inc.