Sarkar, Biplab ; Bhattacharyya, Kamal ; Bhattacharyya, S. P. (1989) Forcing of convergence in pathological self-consistent-field calculations: a Pade-(MC)SCF strategy Chemical Physics Letters, 162 (1-2). pp. 61-66. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(89)85067-5
Abstract
The efficacy of a Padé-(MC)SCF strategy both in accelerating slowly convergent iterative sequences and forcing convergence in pathologically divergent problems is explored. Comparison is made with the traditional level- (root-)shifted (MC)SCF approach. Finally, the performance of a coupled Padé-level-shifted (MC)SCF scheme in cases of intrinsic divergence is presented.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 2948 |
| Deposited On: | 09 Oct 2010 10:29 |
| Last Modified: | 20 May 2011 11:41 |
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