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A constant-denominator perturbation theory using circulant orbitals

✍ Scribed by Min-Bo Chen; Robert G. Parr

Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
415 KB
Volume
27
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A constant‐denominator perturbation formalism is developed employing a basis of circulant orbitals and a projected Møller–Plesset partitioning of the Hamiltonian operator. A formal justification for the classical Unsöld approximation is thereby provided. A calculation of correlation energy in the beryllium atom is carried out, and the results are compared with results obtained by the full configuration interaction method and conventional Møller–Plesset perturbation theory.

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