Analysis of an energy minimization method for locating transition states on potential energy hypersurfaces

✍ Scribed by Michael J. Rothman; Lawrence L. Lohr Jr.

• Publisher: Elsevier Science
• Year: 1980
• Tongue: English
• Weight: 424 KB
• Volume: 70
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(80)85361-9

✦ Synopsis

Conditions

are given for the successful search for a t'annhon state by an energy minimization method. Proofs For these guIdelines are presented. Advantages of thaw method are discussed, includmg rts use in establishing lower bounds to transibon state energies Comparisons are made with other searchmg methods.