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Eckart Inertias

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Eckart Inertias

by Bryan Wong

 

12 Mar 2007 (Updated 13 Mar 2007)

A suite of MATLAB codes to calculate effective Eckart inertias for internal rotation

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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.
MATLAB release MATLAB 7 (R14)
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06 May 2007 bbb hhh

thanks
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Tag Activity for this File
Tag Applied By Date/Time
chemistry Bryan Wong 22 Oct 2008 09:03:53
physics Bryan Wong 22 Oct 2008 09:03:53
quantum chemistry large amplitude torsion internal rotation Bryan Wong 22 Oct 2008 09:03:53

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