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Pitzer Inertias Octave Version
10 Mar 2015 | | Contributor(s):: Benjamin Cornejo, Bryan M. Wong
This is a complete set of Octave 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 -...
29 May 2014 | | Contributor(s):: Bryan M. Wong
Eckart Inertias: calculates effective Eckart inertias for large-amplitude torsions. The Eckart inertias are obtained by solving a system of transcendental equations using the Powell dogleg method. Since this system is highly nonlinear, analytical Jacobians have been implemented in the dogleg...
Pitzer Inertias: calculates effective Pitzer inertias for large-amplitude torsions
Franck-Condon Overlap Integrals
Franck-Condon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453 (1964)].