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Code Listing by Bryan Wong

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This is a complete set of MATLAB codes for calculating effective Pitzer inertias for large amplitude torsions. Specific examples included in the zip file were taken from the publication by Bryan M. Wong, Ryan L. Thom, and Robert W. Field in The Journal of Physical Chemistry A 110, 7406 - 7413 (2006). The values outputted by I_Pitzer correspond to the Pitzer inertias depicted in Figure 1 (a-f) of the aforementioned publication.



The m-file overlap_integral.m calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock (J. Chem. Phys., 41:3453, 1964). This function requires the MATLAB Symbolic Toolbox...



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...