MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates

Published: 6 April 2023| Version 1 | DOI: 10.17632/t4y5wds856.1
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Description

The MSTor program is a computer program for calculating partition functions and thermodynamic functions of complex gas-phase molecules with multiple torsions; the multi-structural approximation with torsional anharmonicity (MS-T) can be used based on either a coupled torsional potential or an uncoupled torsional potential. The program can also carry out calculations in the multiple-structure local harmonic (MS-LH) approximation or multi-structural local quasiharmonic (MS-LQ) approximation or by the dual-level MS-T method. Furthermore, the program package includes eight utility codes that can be used as stand-alone programs to help the user to generate the input files for the code or to generate comparison results. The 2023 version of MSTor includes a new capability, namely automatic identification of torsional modes with redundant internal coordinates. The previous version of this program (AEMF_v2_0) may be found at https://doi.org/10.1016/j.cpc.2013.03.011.

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Computational Physics, Thermodynamics, Thermochemistry

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