By the research group of Professor George Schatz.

By N. Sathyamurthy.

The program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the projector augmented wave (PAW) method. The pwpaw code is a plane wave implementation of the PAW method developed...

Codes by Kieran Lim for chemical dynamics, a vibrationally adiabatic impulsive dissociation model, Huckel orbital theory, calculation of gas-kinetic collision rate coefficients, and Monte Carlo quasiclassical trajectory simulation.

Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols.

By Paul Stevenson, in Fortran 90.

Complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.

Fortran 90 program by Burkhard Schmidt and collaborators to study quantum-mechanical and quantum-classical wavepacket propagation.