Adnan, S. S. Z. ; Bhattacharya, S. ; Mukherjee, D. (1978) Orbital optimization techniques: comparative study in a semiempirical framework International Journal of Quantum Chemistry, 14 (3). pp. 289-297. 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.560140307
Abstract
In this paper, MC-SCF and CI methods have been explored for the calculation of ground- and excited-state energies of some aromatic heterocycles in the PPP framework. A new algorithm for solving the orbital equations in MC-SCF theory has been suggested and its performance has been compared with the conventional gradient optimization technique. Energies of first few transitions have been calculated and compared with rather extensive CI results.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| ID Code: | 21904 |
| Deposited On: | 23 Nov 2010 09:03 |
| Last Modified: | 08 Jun 2011 05:13 |
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