Abstract
A new method for finding saddle points, based on isoenergetic hypersurfaces, is presented. The method can be applied for probing complex potential surfaces with many minima and saddle points, provided certain precautions are taken in order to detect the presence of intermediate minima and multiple MEPs. In serveral test cases, the method proved to be efficient in quickly bracketing the transition state potential, being comparable in that respect to other community used methods.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 8742-8747 |
| Number of pages | 6 |
| Journal | Journal of Chemical Physics |
| Volume | 115 |
| Issue number | 19 |
| DOIs | |
| State | Published - Nov 15 2001 |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry