Fast semiempirical calculations

✍ Scribed by J. J. P. Stewart; P. Császár; P. Pulay

• Book ID: 102306387
• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 183 KB
• Volume: 3
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540030214

✦ Synopsis

Abstract

Most quantum chemists regard semiempirical methods as ephemeral and computationally cost efficient. For this reason, an article dealing with computational efficiency of semiempirical methods is probably very unfashionable. However, experience at a big computer installation, shared by ab‐initio and semiempirical quantum chemists shows that the second group actually consumes more computer time than the first. Obviously, the greater size of the molecules in semiempirical calculations outweighs the inherent efficiency of these methods. The present article describes a simple method for accelerating SCF‐type semiempirical methods.