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)

本摘要介绍了由Fortran编程语言编写的MSTor程序包，该程序包能够通过最近提出的MS-T方法，计算涉及多个扭转运动的复杂分子的配分函数和热力学函数。此方法在低温极限下的局部谐振近似与高温时所有扭转自由内旋转极限之间进行插值。此外，该程序还能在多重结构局部谐振近似下执行计算。该程序包的相关信息如下：

程序名称：MSTor
目录编号：AEMF_v1_0

问题性质：计算涉及多个扭转运动的复杂分子的配分函数和热力学函数（包括标准状态能量、焓、熵和自由能作为温度的函数）。

此程序版本存放在Mendeley Data的CPC存储库中：
AEMF_v1_0; MSTor; 10.1016/j.cpc.2012.03.007
AEMF_v2_0; MSTor; 10.1016/j.cpc.2013.03.011

该程序已从贝尔法斯特女王大学持有的CPC程序库中导入。