MSTor-version 2017

Jingjing Zheng, Steven L. Mielke, Junwei Lucas Bao, Rubén Meana-Pañeda
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

Kenneth L. Clarkson,
IBM Almaden Research Center
San Jose, CA 95120

and Donald G. Truhlar
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

Program Version: 2017
Program Version Date: June 27, 2017
Manual Version Date: July 3, 2017
Copyright 2012, 2013

Abstract: MSTor is a computer program for calculating gas-phase molecular partition functions and thermodynamic functions (standard state energy, enthalpy, entropy, free energy, and heat capacity at constant pressure) as functions of temperature by the multi-structural approximation with torsional anharmonicity (MS-T). The MS-T approximation accounts for the coupling of torsions to one another and to overall rotation and, to some extent, the coupling between torsions and other vibrational modes. The program also calculates partition functions and thermodynamic functions by the multi-structural local harmonic (MS-LH) approximation or multi-structural local quasiharmonic (MS-LQ) approximation. This program package also includes seven utility codes that can be used as stand-alone programs. One utility program calculates reduced moments of inertia by the method of Kilpatrick and Pitzer, one generates conformational structures, the third and fourth calculate volumes of torsional subdomains defined by Voronoi tessellation either analytically or by Monte Carlo sampling, the fifth and the sixth generates template input files, and the seventh calculates one-dimensional torsional partition functions using the torsional eigenvalue summation method. One utility code for computing dual level MS-T partition functions is also available.


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