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Eckart Inertias 1.0
File ID: 81735






Eckart Inertias 1.0
Download Eckart Inertias 1.0http://www.mathworks.comReport Error Link
License: Freeware
File Size: 276.5 KB
Downloads: 1
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Eckart Inertias 1.0 Description
Description: This is a suite of MATLAB codes to calculate effective Eckart inertias for large amplitude torsions published by Bryan M. Wong, Ryan L. Thom, and Robert W. Field in The Journal of Physical Chemistry A 110, 7406 - 7413 (2006). The Eckart inertias are obtained by solving a system of transcendental equations using the Powell dogleg method. Since this system is highly nonlinear, we have implemented analytical Jacobians in the dogleg method to maximize computational efficiency. The zip file includes some sample input files.

License: Freeware

Related: highly, nonlinear, method, dogleg, equations, powell, implemented, Analytical, Sample, Input, Files, includes, Efficiency, jacobians, Maximize, computational, transcendental, System

O/S:BSD, Linux, Solaris, Mac OS X

File Size: 276.5 KB

Downloads: 1



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This is a complete set of MATLAB codes for calculating effective Pitzer inertias for large amplitude torsions. Specific examples included in the zip file were taken from the publication by Bryan M. Wong, Ryan L. Thom, and Robert W. Field in The Journal of Physical Chemistry A 110, 7406 - 7413 (2006). The values outputted by I_Pitzer correspond to the Pitzer inertias depicted in Figure 1 (a-f) of the aforementioned publication.



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