Abstract
We derive an eigenvector-following technique for locating transition points in an N-dimensional energy landscape. A separate Lagrange multiplier is used for each eigendirection to provide maximum flexibility in determining step sizes. In contrast to previous techniques based on a similar approach, we provide a simple algorithm for choosing specific values of these Lagrange multipliers. We demonstrate the robustness of the algorithm using two-dimensional Cerjan-Miller and Adams landscapes. The technique has also been applied to the S 12 molecular cluster.
Original language | English (US) |
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Pages (from-to) | 9578-9583 |
Number of pages | 6 |
Journal | Journal of Physical Chemistry A |
Volume | 109 |
Issue number | 42 |
DOIs | |
State | Published - Oct 27 2005 |
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry