Analytical irreducible representation bases of the single and double icosahedral groups and their applications
✍ Scribed by Xiaoping Cao; Yan Wang
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 509 KB
- Volume
- 77
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
An equivalent basis of icosahedral molecules is introduced in which the basis functions can be transformed under the operations in the icosahedral group (I h ). In this equivalent basis, the irreducible representation basis (IRB) of I h , including the double-valued IRB of I * h , is deduced analytically based on the method introduced in the literature [J. Comput. Chem. 17, 851 (1996)]. Therefore the concepts of symmetry-matrix and symmetry-supermatrix can be used in the single-and multiconfiguration self-consistent field methods (including relativistic effects) to reduce the storage of two-electron integrals and calculations of Fock matrix during iterations by a factor of ca. 10,000. In addition, the equivalent basis of I h can also be used to reduce the calculations of atoms and representations of rank ≥ 2 tensors.