We propose a procedure to follow the weakest ascent along a valley using gradient-only calculations. The device allows one to search for saddles starting somewhere near a minimum provided that the saddle is connected with the minimum by a valley. We define a local criterion for a minimum energy path
β¦ LIBER β¦
Reaction path as a gradient line on the potential surface
β Scribed by R. M. Minyaev
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1994
- Tongue
- English
- Weight
- 1024 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0022-4766
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