Tags: Physical Chemistry

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  1. 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 -...

  2. Eckart Inertias

    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...

  3. Pitzer Inertias

    29 May 2014 | | Contributor(s):: Bryan M. Wong

    Pitzer Inertias: calculates effective Pitzer inertias for large-amplitude torsions

  4. Franck-Condon Overlap Integrals

    29 May 2014 | | Contributor(s):: Bryan M. Wong

    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)].