Exploring Potential Energy Surface with External Forces.
Krzysztof WolinskiPublished in: Journal of chemical theory and computation (2018)
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.