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

Published: 1 August 2012| Version 1 | DOI: 10.17632/vbd4k8p3hs.1
Jingjing Zheng, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar


Abstract We present a Fortran program package, MSTor, which calculates partition functions and thermodynamic functions of complex molecules involving multiple torsional motions by the recently proposed MS-T method. This method interpolates between the local harmonic approximation in the low-temperature limit, and the limit of free internal rotation of all torsions at high temperature. The program can also carry out calculations in the multiple-structure local harmonic approximation. The program packag... Title of program: MSTor Catalogue Id: AEMF_v1_0 Nature of problem Calculation of the partition functions and thermodynamic functions (standard-state energy, enthalpy, entropy, and free energy as functions of temperatures) of complex molecules involving multiple torsional motions. Versions of this program held in the CPC repository in Mendeley Data AEMF_v1_0; MSTor; 10.1016/j.cpc.2012.03.007 AEMF_v2_0; MSTor; 10.1016/j.cpc.2013.03.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Statistical Physics, Computational Physics, Thermodynamics