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Simple method for optimization of multiconfiguration wave functions

✍ Scribed by K. I. Gur'ev; A. S. Martynov


Book ID
112360079
Publisher
Springer
Year
1977
Tongue
English
Weight
335 KB
Volume
13
Category
Article
ISSN
0040-5760

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Computation scheme for optimizing multic
✍ 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