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Eckart Inertias

12 Mar 2007 (Updated 13 Mar 2007)

No BSD License

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

File Information
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.
MATLAB release	MATLAB 7 (R14)
Zip File Content
Other Files	I_Eckart_no_toolbox/align_inertia.m, I_Eckart_no_toolbox/a_prime_of_phi.m, I_Eckart_no_toolbox/center_of_mass_frame.m, I_Eckart_no_toolbox/ClH2C_CH2Cl_cart.txt, I_Eckart_no_toolbox/ClH2C_CH2Cl_mass.txt, I_Eckart_no_toolbox/ClH2C_CH2F_cart.txt, I_Eckart_no_toolbox/ClH2C_CH2F_mass.txt, I_Eckart_no_toolbox/direction_cosine.m, I_Eckart_no_toolbox/eckart.m, I_Eckart_no_toolbox/eckart_equations.m, I_Eckart_no_toolbox/eckart_equations_jacob.m, I_Eckart_no_toolbox/FH2C_CH2F_cart.txt, I_Eckart_no_toolbox/FH2C_CH2F_mass.txt, I_Eckart_no_toolbox/four_coef_phi.m, I_Eckart_no_toolbox/gaussian_frame.m, I_Eckart_no_toolbox/H2CHC_CHCH2_cart.txt, I_Eckart_no_toolbox/H2CHC_CHCH2_mass.txt, I_Eckart_no_toolbox/HO_OH_cart.txt, I_Eckart_no_toolbox/HO_OH_mass.txt, I_Eckart_no_toolbox/inertia.m, I_Eckart_no_toolbox/inverse_inertia.m, I_Eckart_no_toolbox/I_Eckart.m, I_Eckart_no_toolbox/jp057504+.pdf, I_Eckart_no_toolbox/jp057504+si20051225_100302.pdf, I_Eckart_no_toolbox/loadascii.m, I_Eckart_no_toolbox/mass_weight_frame.m, I_Eckart_no_toolbox/nleqn.m, I_Eckart_no_toolbox/nleqn_jacob.m, I_Eckart_no_toolbox/OHC_CHO_cart.txt, I_Eckart_no_toolbox/OHC_CHO_mass.txt, I_Eckart_no_toolbox/permutation.m, I_Eckart_no_toolbox/ppcreate.m, I_Eckart_no_toolbox/readme.txt

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Everyone's Tags	chemistry, physics, quantum chemistry large amplitude torsion internal rotation
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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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