Henkelmann rub
http://www.el.rub.de/mobile/mensa/ Webcurved. If the path is curved at the saddle point, this can lead to an overestimate of the saddle point energy. This problem was, in particular, observed in calculations of the exchange
Henkelmann rub
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WebImproved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Graeme Henkelmana) and Hannes Jo´nssonb) Department of …
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