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Zheng, Jingjing; Mielke, Steven L.; Clarkson, Kenneth L.; Truhlar, Donald G.

MSTor: a program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity. (English) Zbl 1305.82008

Comput. Phys. Commun. 183, No. 8, 1803-1812 (2012).
Summary: 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 package also includes six utility codes that can be used as stand-alone programs to calculate reduced moment of inertia matrices by the method of Kilpatrick and Pitzer, to generate conformational structures, to calculate, either analytically or by Monte Carlo sampling, volumes for torsional subdomains defined by Voronoi tessellation of the conformational subspace, to generate template input files, and to calculate one-dimensional torsional partition functions using the torsional eigenvalue summation method.

Cited in 3 Documents

MSC:

82-04 Software, source code, etc. for problems pertaining to statistical mechanics
82-08 Computational methods (statistical mechanics) (MSC2010)
82B80 Numerical methods in equilibrium statistical mechanics (MSC2010)
65C05 Monte Carlo methods
05B45 Combinatorial aspects of tessellation and tiling problems
80A30 Chemical kinetics in thermodynamics and heat transfer
82B30 Statistical thermodynamics

Keywords:

molecular vibrations; chemical kinetics; statistical physics; thermodynamics

Software:

LAPACK; MSTor; GAUSSIAN
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Full Text: DOI

References:

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