Electronic structure of binary zirconium compounds: cluster calculations using different molecular orbital methods
β Scribed by A.L. Ivanovsky; V.P. Zhukov; V.A. Gubanov; G.P. Shveikin
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 101 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0038-1098
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Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un