Fortran 90 code by Paul Stevenson.

Package of molecular simulation programs in Fortran 77 and C, distributed subject to a licensing agreement.

Links to MECHMOD, software aid to the development of reaction mechanisms, and KINAL/KINALC, programs for the simulation and analysis of general mass action kinetics reaction mechanisms.

Archive of Fortran codes.

Calculates molecular properties with SCF, MP2, MCSCF or CC wave functions. The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces, both for...

Calculates low-energy conformations of polypeptides and proteins, compatible with distance and dihedral angle constraints obtained typically from NMR experiments. Free for academics.

By John Newman.

General ab-initio quantum chemistry package.

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 (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian. Free for academic use.