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Matrix elements for spin-adapted configurations

✍ Scribed by Ernest R. Davidson

Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
257 KB
Volume
8
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

It is shown that the turn‐over rule which is used to simplify matrix elements between spin‐projected Slater determinants may also be used to simplify formation of matrix elements between any orthonormal set of spin‐coupled Slater determinants. The coefficients for the spin‐coupling may then be chosen freely to reduce the number of important configurations in the secular equation.

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