PAPR
Contact
Stephen Klippenstein
[email protected]

Codes
MESS
A master equation code
VaReCoF
A variable reaction coordinate transition state theory code
DiNT
A direct trajectory code
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
MESS: Master Equation System Solver

Summary: A new master equation solver featuring the strategies detailed in Y. Georgievskii, J. A. Miller, M. P. Burke, and S. J. Klippenstein, Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions, J. Phys. Chem. A, 117, 12146-12154 (2013).

Notable Features:

  • An arbitrary number of wells and bimolecular species may be treated without specifying a preferred reactant
  • Rate constants for all channels are computed simultaneously at multiple temperatures and pressures
  • The numerical grids are automatically generated

Manual: Updated March 23, 2016 [PDF] [DOC]

Code: MESS-2026.9.1

Standard Libraries:
Multiple precision BLAS and LAPACK library: mplapack
GNU multiple precision libraries: gmp, mpfr, mpc
Common mathematical library: slatec
GNU scientific library: gsl
One would also need some sort of double precision LAPACK library. We recommend Intel MKL

Auxiliary Codes
MESS_TPfit written by Franklin Goldsmith

Examples

Contact: Stephen Klippenstein [[email protected]]

References

The preferred citation for this code is

Y. Georgievskii and S. J. Klippenstein, MESS.2016.3.23.
Y. Georgievskii, J. A. Miller, M. P. Burke, and S. J. Klippenstein, Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions, J. Phys. Chem. A, 117, 12146-12154 (2013) [DOI]

Developers: Y. Georgievskii, C. F. Goldsmith, J. A. Miller, M. P. Burke, and S. J. Klippenstein