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Symmetry reduction of the matrix elements of a two-particle operator

✍ Scribed by Shi-Jun Zhong; Yin-Gui Wang; Qian-Er Zhang

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
674 KB
Volume
60
Category
Article
ISSN
0020-7608

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✦ Synopsis

Local coordinate systems are chosen for each quadruple of atoms relative to a four-center integral, in order to avoid linear combinations of orbitals when symmetry operations perform on an orbital. This choice can utilize the complete molecular symmetry to attain the optimal number of symmetry-unique integrals and to construct two-particle matrix elements by multiplying symmetry-unique integrals, called the "standard four-center integrals," by the corresponding coefficients, called the "C coefficients." A simple algorithm to use the complete molecular symmetry to reduce calculations of molecular matrix elements is outlined for general highly symmetric molecules. A tetrahedral molecule is analyzed.

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