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Eckart Inertias

version 1.0.0.0 (275 KB) by Bryan Wong
A suite of MATLAB codes to calculate effective Eckart inertias for internal rotation

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Updated 13 Mar 2007

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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.

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MATLAB Release Compatibility
Created with R14
Compatible with any release
Platform Compatibility
Windows macOS Linux

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