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On the use of symmetry in first-order perturbed Hartree–Fock theory

✍ Scribed by Paolo Lazzeretti

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
613 KB
Volume
13
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A method for the determination of the symmetry of first‐order vectors in Hartree–Fock perturbation theory is developed. This leads to the definition of symmetry‐adapted basis vectors to be employed at first order in the perturbation. It is shown that computer time can be saved, to some extent, in the calculation of second‐order properties, by exploiting molecular symmetry. Specific examples are given for methane, ammonia, and water.

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