Searching for saddle points of potential energy surfaces by following a reduced gradient

✍ Scribed by Quapp, Wolfgang; Hirsch, Michael; Imig, Olaf; Heidrich, Dietmar

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 468 KB
• Volume: 19
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(19980715)19:9<1087::aid-jcc9>3.0.co;2-m

✦ Synopsis

using the restricted Hartree᎐Fock RHF method and the STO-3G basis set. Forty-nine minima and saddle points of different indices were found. At least seven stationary points representing bonded structures were detected in addition to those located using another search algorithm on the same level of theory. Further examples are the localization of the saddle for the HCN | CNH Ž . isomerization used for steplength tests and for the ring closure of azidoazomethine to 1 H-tetrazole. The results show that following the reduced gradient may represent a serious alternative to other methods used to locate saddle points in quantum chemistry.