Das, Kalyan Kumar ; Mukherjee, Debashis ; Bhattacharyya, Sankar Prasad ; Bhattacharyya, Debendra Madhab ; Khan, Priyotosh (1984) Convergence problems in SCF calculations: further applications of a new technique based on the use of inverse Fock operator International Journal of Quantum Chemistry, 25 (5). pp. 809-816. 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.560250505
Abstract
A recently proposed orbital optimization technique based on the use of the inverse of the level-shifted Fock operator is successfully applied to a large number of pathologically divergent cases. The possibility of eliminating convergence problems by adopting a similar modification in the operation of the orthogonal gradient method is also successfully tested.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| ID Code: | 3168 |
| Deposited On: | 11 Oct 2010 10:05 |
| Last Modified: | 27 Jan 2011 05:37 |
Repository Staff Only: item control page
