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

Jingjing Zheng, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar. MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity. Computer Physics Communications, 183(8):1803-1812, 2012. [doi]

Abstract

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