Quadratic String Method for Locating Instantons in Tunneling Splitting Calculations.

  • Marko T. Cvitas
  • Published 2018 in Journal of chemical theory and computation

Abstract

The ring-polymer instanton (RPI) method is an efficient technique for calculating approximate tunneling splittings in high-dimensional molecular systems. In the RPI method, tunneling splitting is evaluated from the properties of the minimum action path (MAP) connecting the symmetric wells, whereby the extensive sampling of the full potential energy surface… (More)
DOI: 10.1021/acs.jctc.7b00881

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