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Variational principles for discontinuous wave functions and the independent particle model of electronic structure

✍ Scribed by Eduardo V. Ludeña

Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
601 KB
Volume
9
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Using the variational method advanced by McCavert and Rudge, we obtain the independent particle model variational principle for loge localized discontinuous wave functions. The transformation of the variational expressions into matrix form when the loge localized discontinuous orbitals are expanded in finite basis sets is discussed. The simplifications brought about by this new method in the evaluation of molecular integrals are indicated.

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## I A particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H:+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results a