## An algorithm to solve the divergence problem of the quadratically convergent SCF method is suggested nnd is applied to the calculation of the excited states of a number of small molecu!es. The resuits show definite imp:ovement over tic original method.
✦ LIBER ✦
A method for accelerating SCF convergence
✍ Scribed by Imre Bálint; Miklós I. Bán
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 439 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Rcceivcd 13 December 1982;in final form 9 Aupust 19S3 -4 ne\ efficient semi-itcr.ati\c convergence accelcr.Gion method is prcscntcd aid ilhlwacd b> ex.nnplcs of SCI: iteration.
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