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.
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Smith, C.M., Hall, G.G. The approximation of electron densities. Theoret. Chim. Acta 69, 63–69 (1986). https://doi.org/10.1007/BF00526293
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DOI: https://doi.org/10.1007/BF00526293