RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

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 transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any ...

Title of program: RPMDrate
Catalogue Id: AENW_v1_0

Nature of problem
The RPMDrate program calculates thermal bimolecular rate coefficients of thermally activated atom-diatom and more complex bimolecular chemical reactions in the gas phase.

Versions of this program held in the CPC repository in Mendeley Data
AENW_v1_0; RPMDrate; 10.1016/j.cpc.2012.10.017