Khan, P. ; Das, K. K. ; Bhattacharyya, S. P. (1990) On the connection between semiempirical molecular orbital theories and effective hamiltonians: a constrained variational point of view International Journal of Quantum Chemistry, 37 (4). pp. 415-422. ISSN 0020-7608
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.560...
Related URL: http://dx.doi.org/10.1002/qua.560370412
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| ID Code: | 3097 |
| Deposited On: | 09 Oct 2010 09:51 |
| Last Modified: | 20 May 2011 11:35 |
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