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A simplified representation of the potential produced by Gaussian charge distributions
Author(s) -
Fortunelli Alessandro,
Salvetti Oriano
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540120105
Subject(s) - representation (politics) , gaussian , statistical physics , charge (physics) , computational chemistry , chemical physics , chemistry , physics , mathematics , computer science , quantum mechanics , politics , political science , law
Abstract A procedure is presented which allows a more economical representation of the potential produced by orbital charge distributions in which the orbitals are expanded in terms of a finite set of polynomial Gaussian functions. The basic idea is that the products of pairs of Gaussian basis functions, on which the charge distributions are expanded, are expressed in terms of a new basis set of optimally chosen single Gaussian functions. Such a procedure has been tested in a particular case and a few possible applications have been suggested.