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The dynamic “level shift” method for improving the convergence of the SCF procedure

✍ Scribed by A. V. Mitin

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
354 KB
Volume
9
Category
Article
ISSN
0192-8651

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✦ Synopsis

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.

📜 SIMILAR VOLUMES

Improved convergence modification of the
Improved convergence modification of the orthogonal gradient multiconfiguration SCF method
✍ E. Yurtsever; D. Shillady 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 384 KB

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

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✍ I.C. Chang 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 252 KB

## 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.