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 summaryProgram Title: TUMME 2.2CPC Library link to program files:https://doi.org/10.17632/whcnvm2mc9.1Developer's repository link:https://comp.chem.umn.edu/tummeLicensing provisions: Apache-2.0Programming 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.
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