PAPR
Contact
Stephen Klippenstein
sjk@anl.gov

Codes
MESS
A master equation code
VaReCoF
A variable reaction coordinate transition state theory code
DiNT
A direct trajectory code

TB+exp/6: A potential energy surface subroutine
NST
A spin-forbidden nonadiabatic flux code
OneDMin
A code for calculating Lennard-Jones parameters

Databases
Theoretical Transport Parameter Database
A collection of calculated Lennard-Jones parameters, polarizabilities, and dipole moments
PAPR : Predictive Automated Phenomenological Rates

PAPR is a collection of freely available open source codes and scripts that facilitate the prediction and analysis of the kinetics and dynamics of gas phase reactions. Taken together these programs allow for the implementation of state of the art ab initio transition state theory based master equation calculations. The central code is the MESS code, which implements the one-dimensional master equation for an arbitrary number of wells and products. The VaReCoF code implements direct variable reaction coordinate transition state theory through couplings with the MOLPRO or GAUSSIAN quantum chemistry packages, which must be obtained separately from the appropriate vendors. The output of the VaReCoF code is readily transformed to a data file providing the transition state flux as input for MESS. The DiNT code is a direct molecular dynamics program for studying adiabatic and nonadiabatic chemistry. Again, the output of DiNT is readily transformed to input for MESS. The NST code may be used to include spin-forbidden processes in MESS. The OneDMin code provides procedures for evaluating the Lennard-Jones collision parameters. Various other codes and scripts are being prepared for release.

A selection of results obtained via the PAPR suite of codes has been collected in CHEMKIN-formatted databases.

Acknowledgments

This project is part of the Predictive Theory and Modeling component of the Materials Genome Initiative. The work is supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. The work at Argonne was supported under Contract No. DE-AC02-06CH11357. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract No. DE-AC04-94-AL85000.

Supported collaborators

Stephen J. Klippenstein, Ahren W. Jasper, James A. Miller, and Yuri Georgievskii
Chemical Sciences and Engineering Division
Argonne National Laboratory

Judit Zádor
Combustion Research Facility
Sandia National Laboratories

Contributors

Michael P. Burke (web) Columbia
C. Franklin Goldsmith (web) Brown
Lawrence B. HardingArgonne