✦ LIBER ✦
On the connection between semiempirical molecular orbital theories and effective hamiltonians: A constrained variational point of view
✍ Scribed by P. Khan; K. K. Das; S. P. Bhattacharyya
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 426 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
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 experiments with model Hamiltonians of constrained variational origin are reported.