RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
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 transi...
Main Authors: | , , , |
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Other Authors: | |
Format: | Article |
Language: | English |
Published: |
Elsevier B.V.,
2014-10-31T17:28:13Z.
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Subjects: | |
Online Access: | Get fulltext |