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The approximation of electron densities (1986)

Smith, C. M. ; Hall, G. G.

Springer

Theoretical chemistry accounts 69 (1986), S. 63-69

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ISSN: 1432-2234

Keywords: Electron density ; Gaussian 80 ; Point charge models

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract This paper discusses the approximate representation of the electron density produced by an ab initio calculation. A linear combination of Gaussians is fitted to the density by minimizing a functional which is the consequent error in field-energy. The practical implementation of the procedure, following a Gaussian 80 calculation, is described and some of the complications are analysed.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00526293

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