Bhattacharyya, Sankar Prasad ; Mukherjee, Debashis ; Bhattacharyya, Debendra Madhab ; Khan, Priyotosh (1982) Convergence behavior of some orbital optimization procedures International Journal of Quantum Chemistry, 22 (4). pp. 753-759. ISSN 0020-7608
Full text not available from this repository.
Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.560...
Related URL: http://dx.doi.org/10.1002/qua.560220408
Abstract
Sources of occasional convergence problems in our recently proposed algorithm for orthonormality constrained orbital optimization in SCF calculation, as well as in the partly equivalent orthogonal gradient method, are traced and remedial measures are suggested. A simple scaling technique for accelerating convergence in the related orthogonal gradient method is tested.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| ID Code: | 3189 |
| Deposited On: | 11 Oct 2010 10:00 |
| Last Modified: | 05 Mar 2011 12:58 |
Repository Staff Only: item control page
