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On the connection between the alternant molecular orbital method and the separated-pair theory

✍ Scribed by E. Kapuy

Publisher
Springer
Year
1965
Tongue
English
Weight
284 KB
Volume
3
Category
Article
ISSN
1432-2234

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On the connection between semiempirical
On the connection between semiempirical molecular orbital theories and effective hamiltonians: A constrained variational point of view
✍ P. Khan; K. K. Das; S. P. Bhattacharyya πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 426 KB

## Abstract The idea of interpreting the semiempirical MO theories from a constrained variational point of view is explored. A density‐based approach is developed for calibrating the parameters of useful semiempirical Hamiltonians of molecular electronic structure theory. Results of some numerical