A program to treat torsional anharmonicity trough pair torsions in flexible molecules. This software was designed to calculate accurate rovibrational partition functions and thermodynamic functions in flexible molecules using the extended tow-dimensional torsional (E2DT) method. The method can handle coupled pair torsions (Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible moleculesAnharmonicity of Coupled Torsions, Chem. Theory Comput., 2017, 8, 3478-3492).
Department of Physical Chemistry Faculty of Chemistry University of Santiago de Compostela Spain
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