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

Links to free software, primarily Fortran, for atomic scale simulations, including the topics of Molecular Dynamics/Force Fields, Tight binding, Quantum Chemistry: Hartree Fock/MP/CC/CI, Density Functional Pseudopotential/Pseudoprojector generators, Q...

Fortran 90 program by Natalie Holzwarth to calculate the electronic energy and density for an atom using density functional theory. For a specified atomic configuration, the optimal electronic wavefunctions are calculated numerically. Designed for stu...

Fortran 77 program for drawing crystal structure illustrations. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids, derived from anisotropic temperature fac...

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.

Computes the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulati...

Fortran 90 code by Paul Stevenson.

By the research group of Professor George Schatz.