✦ LIBER ✦

Forcing of convergence in pathological self-consistent-field calculations: a Padé-(MC)SCF strategy

✍ Scribed by Biplab Sarkar; Kamal Bhattacharyya; S.P. Bhattacharyya

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 505 KB
Volume: 162
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)85067-5

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✦ Synopsis

The efficacy of a Pad&(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 ap preach. Finally, the performance of a coupled Pad&level-shifted (MC)SCF scheme in cases of intrinsic divergence is presented.