Restricted Hartree–Fock approximation. II. Computational aspects of the direct minimization procedure

✍ Scribed by J. ÁNdez Fern Rico; M. Paniagua; J. I. ÁNdez Fern Alonso; P. Fantucci

• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: English
• Weight: 624 KB
• Volume: 4
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540040107

✦ Synopsis

Abstract

A RHF energy minimization procedure based on the treatment outlined in Part I of this series of articles is presented. Test calculations performed on several closed‐ and open‐shell systems show that the present procedure is definitely superior to the conventional SCF methods. In particular, the convergence of this procedure is ensured, the rate of convergency is high, and the computational cost of each cycle is low.