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Modified one-electron Hamiltonian method in MC SCF theory

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

Book ID
112360087
Publisher
Springer
Year
1977
Tongue
English
Weight
372 KB
Volume
13
Category
Article
ISSN
0040-5760

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πŸ“œ SIMILAR VOLUMES

Modified one-electron hamiltonian method
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✍ V. A. Kuprievich; V. E. Klymenko πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 443 KB

## Abstract For orbital optimization within the MC SCF theory a modification of the OEH method is proposed with the direction of descent determined according to the Fletcher–Reeves gradient method. The combined method developed on this basis ensures the convergence of the iterative process when the

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The efficiency of the use of a diagonal approximation to the hessian matrix coupled with a quasi-Newton updating method in MC SCF calculations is examined. In general, satisfactory convergence is obtained provided the CI expansion corresponds to a full valence shell CL

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## Abstract The performance of a recently proposed scaled one‐electron Hamiltonian (SOEH) model is tested against parallel sets of restricted open‐shell calculations by the method of Roothaan. It is found that the energy calculated by SOEH model, in general, lies slightly higher than the energy com