✦ LIBER ✦

Improved convergence modification of the orthogonal gradient multiconfiguration SCF method

✍ Scribed by E. Yurtsever; D. Shillady

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 384 KB
Volume: 94
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)87095-x

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✦ Synopsis

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~lone when used with the orthogonal gxdient transformation.

📜 SIMILAR VOLUMES

The dynamic “level shift” method for imp

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

✍ A. V. Mitin 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 354 KB

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.