Software

    • Mandelbrotx: plots interesting Mandelbrot-like sets. These codes make pretty nice pictures. Click here for the software and some sample pictures.
    • 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 method to maximize computational efficiency. Click here for the software and some sample input files.
    • Pitzer Inertias: calculates effective Pitzer inertias for large-amplitude torsions. Click here for the software and some sample input files.
    • 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)]. Click here for the software and some sample input files.