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Exploring Potential Energy Surface with External Forces
1Department of Theoretical Chemistry , Maria Curie-Sklodowska University , pl. M.C. Sklodowska 3 , 20-031 Lublin , Poland.
Abstract:
We present a new method that allows automatic location of multiple local minima on the molecular potential energy surface (PES). Standard geometry optimization procedures converge to a local minimum on the PES. They can be forced to penetrate other regions of the potential surface by applying external forces to nuclei in a molecule. One specific choice of such external forces is proposed in this paper, and preliminary results demonstrating its usefulness are presented.
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