Eckart Inertias 1.0

Date Added: March 25, 2013 | Visits: 367

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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.

Requirements: No special requirements

Platforms: Matlab

Keyword: Analytical, Computational, Dogleg, Efficiency, Equations, Files, Highly, Implemented, Includes, Input, Jacobians, Maximize, Method, Nonlinear, Powell, Sample, System, Transcendental

Users rating: 0/10

License: Freeware

Size: 276.48 KB

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