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Treatment of symmetry in MO calculations. II. Numerical projection operators for molecular orbitals

✍ Scribed by H. H. Jaffé

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
404 KB
Volume
9
Category
Article
ISSN
0192-8651

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✦ Synopsis

This article describes the numerical application of projection operators to restore the symmetry of molecular orbitals in self-consistent field (SCF) calculations when the symmetry is lost because of degeneracy or near degeneracy. The application of projection operators is particularly useful in cases of near degeneracies of three or more molecular orbitals, where it is difficult to find an effective algorithm for restoring the symmetry of molecular orbitals by orthonormal transformations.

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✍ Zelek S. Herman 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 177 KB 👁 2 views

The utility of the character projection operator in determining the symmetry of molecular orbitals and in the construction of hybrid bond orbitals is discussed. Examples from the author's work are mentioned. These are topics which this author discussed in detail with Jean-Louis Calais during the pas