RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

Abstract

We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer… (More)
DOI: 10.1016/j.cpc.2012.10.017

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