MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential

Published: 01-08-2013| Version 1 | DOI: 10.17632/4xn7xw3pvz.1
Contributors:
Jingjing Zheng,
Rubén Meana-Pañeda,
Donald Truhlar

Description

Abstract We present an improved version of the MSTor program package, which calculates partition functions and thermodynamic functions of complex molecules involving multiple torsions; the method is 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 approximation. The program package also includes seven utility codes that can be used as stand-alone programs to calculate reduced moment o... Title of program: MSTor Catalogue Id: AEMF_v2_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)

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