5.0 | 1 rating Rate this file 7 downloads (last 30 days) File Size: 274.85 KB File ID: #14240

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

Tags for This File
Everyone's Tags	chemistry, physics, quantum chemistry large amplitude torsion internal rotation
Tags I've Applied
Add New Tags	Please login to tag files.

Comments and Ratings (1)
06 May 2007	bbb hhh	thanks

Please login to add a comment or rating.

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

MATLAB Central Terms of Use

NOTICE: Any content you submit to MATLAB Central, including personal information, is not subject to the protections which may be afforded information collected under other sections of The MathWorks, Inc. Web site. You are entirely responsible for all content that you upload, post, e-mail, transmit or otherwise make available via MATLAB Central. The MathWorks does not control the content posted by visitors to MATLAB Central and, does not guarantee the accuracy, integrity, or quality of such content. Under no circumstances will The MathWorks be liable in any way for any content not authored by The MathWorks, or any loss or damage of any kind incurred as a result of the use of any content posted, e-mailed, transmitted or otherwise made available via MATLAB Central. Read the complete Terms prior to use.