Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

Published: 26 June 2018| Version 1 | DOI: 10.17632/wbgchgc2kp.1
Contributors:
David Ferro-Costas,
M. Natália D.S. Cordeiro,
Donald G. Truhlar ,
A. Fernandez-Ramos

Description

The Q2DTor program (Quantum 2-Dimensional Torsions) is designed to calculate accurate rotational–vibrational partition functions (also called rovibrational partition functions) and thermodynamic functions for molecular systems having two or more torsions. Systems with more than two torsions can also be studied by treating the torsions by pairs. The program searches for all the torsional conformers and evaluates the rovibrational partition function using the multi-structural harmonic oscillator (MS-HO) approximation and the extended two-dimensional torsion (E2DT) approximation. The latter incorporates full coupling of the two torsions by means of the two-dimensional non-separable (2D-NS) approximation, and it also includes their influence on the remaining degrees of freedom. The program also calculates the ideal gas-phase standard-state thermodynamic functions at the requested temperatures. Twenty molecules have been used to test Q2DTor.

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Computational Physics

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