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

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)