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.
Improved SCF convergence acceleration
β Scribed by P. Pulay
- Publisher
- John Wiley and Sons
- Year
- 1982
- Tongue
- English
- Weight
- 389 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## 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.
The orthogwxd pmdicnt rnulti~onf~ur~ti~~~l method of Golebiewski, Hinze and Yurtsevcr has been modified to produce more rq?idly J symmrtric form c~frhc fcncralized t~ock (I-') matrix Test calculations using hlIND0/3 and GAUS70 integrals show/-" = I.25 F -0.25 IT+ to be more rapidly convergent thzm F
This article is concerned with the improvement of convergence of the iterative procedure for solving the Hartree-Fock-Roothaan equations by the dynamic "level shift" method.