TUMME: Tsinghua University Minnesota Master Equation program

Rui Ming Zhang, Xuefei Xu, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

Abstract

TUMME is a program for assembling and solving master equations for gas-phase chemical kinetics based on chemically significant eigenmodes. TUMME has interfaces to the Gaussian, Polyrate, and/or MSTor output files that allow the master equation code to obtain the microcanonical flux coefficients needed for the coefficient matrix of the master equation. The flux coefficients for reactions with barriers can be calculated by multi-structural variational transition state theory with small-curvature tunneling (MS-VTST/SCT) or by simpler approximations to this such as conventional transition state theory without tunneling (also called RRKM theory). The flux coefficients for barrierless reactions are provided by a hard-sphere model. TUMME is written in double precision with Python 3; quadruple and octuple precision are also available for some subtasks in C++. The Python code can run in serial or parallel (MP or MPI), and the C++ code can run on a single processor or on multiple processors with OpenMP. Program summary: Program Title: TUMME 2.2 CPC Library link to program files: https://doi.org/10.17632/whcnvm2mc9.1 Developer's repository link: https://comp.chem.umn.edu/tumme Licensing provisions: Apache-2.0 Programming languages: Python 3 and C++ External libraries: Numpy, Scipy, Numba, mpi4py (optional), modified mpack (optional), qd (optional), omp (optional) Nature of problem: Characterize a temperature-dependent and pressure-dependent complex reaction system. Solution method: Solve the energy master equation based on chemically significant eigenmodes to get phenomenological rate constants and time evolution of the populations. Additional comments including restrictions and unusual features: Interfaces to programs Gaussian, Polyrate, and/or MSTor; calculates rate constants and chemically significant eigenmodes; performs calculations by multi-structural variational transition state theory with small-curvature tunneling (MS-VTST/SCT) and/or by simpler theories; can use quadruple or octuple precision; can do calculations in parallelized modes.

Original languageEnglish (US)
Article number108140
JournalComputer Physics Communications
Volume270
DOIs
StatePublished - Jan 1 2022

Bibliographical note

Funding Information:
This work was supported in part by the National Natural Science Foundation of China (awards 21973053 and 91841301 ) and by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award DE-SC0015997 .

Publisher Copyright:
© 2021 Elsevier B.V.

Keywords

  • Chemical kinetics
  • Chemically significant eigenmodes
  • Master equation
  • Reaction mechanisms
  • Torsional anharmonicity
  • Tunneling
  • Variational transition state theory

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