Comments on a comparison of AM1 with the recently developed PM3 method

✍ Scribed by Michael J. S. Dewar; Eamonn F. Healy; Andrew J. Holder; Yate-Ching Yuan

• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 197 KB
• Volume: 11
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540110413

✦ Synopsis

Abstract

A reparameterized version (PM3) of AM1 has recently been reported and the results for several hundred molecules compared with those from AM1 itself. The comparison implied that PM3 represents a significant improvement over the earlier treatment. The apparently poor performance of AM1 is, however, due to the inclusion of “AM1 results” for elements (A1,P,S) for which AM1 parameters were unavailable. If these are omitted, PM3 is seen to be only marginally better than AM1. Since this conclusion refers only to a specific set of stable molecules, it is not clear whether even this small improvement will apply to other species or studies of reactions. It is in any case insufficient to justify the confusion caused by the release of the new treatment.