TUMME: Tsinghua University Minnesota Master Equation program

Zhang, Rui Ming; Xu, Xuefei; Truhlar, Donald G.

doi:10.1016/j.cpc.2021.108140

Title: TUMME: Tsinghua University Minnesota Master Equation program

Journal Article · 31 August 2021 · Computer Physics Communications

DOI: https://doi.org/10.1016/j.cpc.2021.108140 · OSTI ID:1977043

Zhang, Rui Ming ^[1];

^[2]; Truhlar, Donald G. ^[3]

Tsinghua University, Beijing (China); University of Minnesota, Minneapolis, MN (United States); OSTI
Tsinghua University, Beijing (China)
University of Minnesota, Minneapolis, MN (United States)

We report that 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.

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Research Organization:: University of New Mexico, Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China

Grant/Contract Number:: SC0015997

OSTI ID:: 1977043

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 270; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: TUMME: Tsinghua University Minnesota Master Equation program

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