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Manuscript Title: MSTor version 2013: A new version of the computer code for the multistructural torsional anharmonicity with a coupled torsional potential | ||

Authors: Jingjing Zheng, Rubén Meana-Pañeda, Donald G. Truhlar | ||

Program title: MSTor | ||

Catalogue identifier: AEMF_v2_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 184(2013)2032 | ||

Programming language: Fortran 90, C, and perl. | ||

Computer: Itasca (HP Linux cluster, each node has two-socket, quad-core 2.8 GHz Intel Xeon X5560 "Nehalem EP" processors), Calhoun (SGI Altix XE 1300 cluster, each node containing two quad-core 2.66 GHz Intel Xeon "Clovertown"-class processors sharing 16 GB of main memory), Koronis (Altix UV 1000 server with 190 6-core Intel Xeon X7542 "Westmere" processors at 2.66 GHz), and Mac Pro (two 2.8 GHz Quad-core intel Xeon
processors). | ||

Operating system: Linux/Unix/Mac OS. | ||

Has the code been vectorised or parallelized?: No | ||

RAM: 2 Mbytes | ||

Keywords: Computational thermochemistry, Enthalpy, Entropy, Free energy, Heat capacity, Internal rotation, Molecular torsions, Partition functions, Statistical mechanics, Vibrational anharmonicity. | ||

Classification: 16.3, 16.12, 23. | ||

Does the new version supersede the previous version?: Yes | ||

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. | ||

Solution method:The multi-structural approximation with torsional anharmonicity (MS-T). The program also provides results for the multi-structural local harmonic approximation. | ||

Reasons for new version:We implemented the newly developed MS-T method based on a coupled torsional potential, which is called the MS-T(C) method. It has been shown to be more accurate than the original MS-T method based on an uncoupled torsional potential. We simplified the input files and improved our utility codes to make the MSTor package easier to use. | ||

Summary of revisions:- We added the MS-T method based on a coupled torsional potential, which is called MS-T(C), where C denotes coupled. The original method that is based on an uncoupled potential is called MS-T(U).
- The capability of treating linear bending motions is added.
- Definitions of frames and frame chains are no longer needed in the input file.
- The code symmetry is added to determining the group symmetry of a structure.
- The
*mvinput.exe*utility program is added to generate the input file for the*vorm.exe*and/or*mcvorm.exe*codes. The msinput.exe utility code had been modified to write the local periodicities taken from the*mvorm.out*file. Both*mvinput.exe*and*msinput.exe*use the*symmetry.exe*program to determine the point group of each structure. - The
*ConfGen.exe*has been completely rewritten in Fortran 90, and it reads new fields corresponding to the Gaussian input keywords. - We corrected a bug in which an array was not initialized.
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Restrictions:There is no limit on the number of torsions that can be included in either the Voronoi calculation or the full MS-T calculation. In practice, the range of problems that can be addressed with the present method consists of all multitorsional problems for which one can afford to calculate all the conformational structures and their frequencies. | ||

Unusual features:The method can be applied to transition states as well as stable molecules. The program package also includes the hull program for the
calculation of Voronoi volumes, symmetry program for determining point group
symmetry of a molecule, and seven 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 subdomain
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. | ||

Additional comments:The program package includes a manual, installation script, and input and output files for a test suite. | ||

Running time:There are 26 test runs. The running time of the test runs on a single processor of the Itasca computer is less than 2 seconds. | ||

References: | ||

[1] | MS-T(C) method: Quantum Thermochemistry: Multi-Structural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential, J. Zheng and D. G. Truhlar, Journal of Chemical Theory and Computation, DOI: 10.1021/ct3010722. | |

[2] | MS-T(U) method: Practical Methods for Including Torsional Anharmonicity in Thermochemical Calculations of Complex Molecules: The Internal-Coordinate Multi-Structural Approximation, J. Zheng, T. Yu, E. Papajak, I, M. Alecu, S. L. Mielke, and D. G. Truhlar, Physical Chemistry Chemical Physics 13 (2011) 10885-10907. |

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