MSTor: a program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

DOI10.1016/J.CPC.2012.03.007MaRDI QIDQ483775zbMATH OpenOpenAlexDBLPWikidataFDO

Authors Jingjing Zheng, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar

Publication date 17 December 2014

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2012.03.007

zbMATH Keywords

thermodynamicsstatistical physicschemical kineticsmolecular vibrations

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Combinatorial aspects of tessellation and tiling problems (05B45) Statistical thermodynamics (82B30) Chemical kinetics in thermodynamics and heat transfer (80A30)

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Cites work

• LAPACK Users' Guide

Cited in

(3)

• \textit{pilgrim}: A thermal rate constant calculator and a chemical kinetics simulator
• TUMME: Tsinghua university Minnesota master equation program
• \texttt{Q2DTor}: a program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

Describes a project that uses

Uses Software

• GAUSSIAN
• MSTor
• LAPACK

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