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Calculation scheme for optimizing multiconfigurational wave functions

✍ Scribed by V. A. Kuprievich; V. E. Klimenko

Book ID
112365288
Publisher
Springer
Year
1977
Tongue
English
Weight
618 KB
Volume
12
Category
Article
ISSN
0040-5760

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πŸ“œ SIMILAR VOLUMES

Computation scheme for optimizing multic
Computation scheme for optimizing multiconfigurational wave-functions
✍ V. A. Kuprievich; V. E. Klymenko πŸ“‚ Article πŸ“… 1976 πŸ› John Wiley and Sons 🌐 English βš– 414 KB

## Abstract A computation scheme is proposed to determine the wave‐functions of molecular systems within the framework of the CMC SCF theory and the APSG SCF approach. The orbital optimization is carried out by the refined first‐order one‐electron Hamiltonian method. Explicit expressions of the fir