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Fractional occupation numbers and density functional energy gradients within the linear combination of Gaussian-type orbitals approach

✍ Scribed by R.W. Warren; B.I. Dunlap

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 476 KB
Volume: 262
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)01107-4

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✦ Synopsis

Gradients of the total energy with respect to nuclear displacements using fractionally occupied orbitals within a linear combination of Gaussian-type orbitals density-functional theoretical approach are discussed. Expressions for the gradient in the fractional occupation number solution as well as for Fermi and Gaussian broadening are presented and related to previously described methods.

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A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method: application to AuH, AuCl and Au2

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The linear combination of Gaussian-type orbitals local density functional (LCGTG-LDF) approach to the electronic structure of molecules has been supplemented by a self-consistent scalar-relativistic method based on external field projectors. By means of a unitary Douglas-Km11 transformation, the met