𝔖 Bobbio Scriptorium
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The basis of roothaan's method for an open shell

✍ Scribed by M. M. Mestechkin; G. T. Klimko; V. A. Kuz'mitskii

Book ID
112375637
Publisher
Springer
Year
1985
Tongue
English
Weight
663 KB
Volume
20
Category
Article
ISSN
0040-5760

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πŸ“œ SIMILAR VOLUMES

Roothaan's open shell theory from the vi
Roothaan's open shell theory from the viewpoint of an orthogonal group
✍ G. T. Klimko; M. M. Mestechkin πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 914 KB

## Abstract Explicit equations for the constants __a__ and __b__ of the energy as the average expectation value for the minimal domain of states giving the Roothaan energy functional are derived in terms of the total spin value and the β€œseniority” quantum number. The state with off‐diagonal long‐ra

Scaled one-electron hamiltonian model fo
Scaled one-electron hamiltonian model for open-shell LCAO–MO–SCF calculations: Comparison with the restricted open-shell method of roothaan
✍ Manas Banerjee; Sankar Prasad Bhattacharyya πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 556 KB

## 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