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ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.

A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics.

Simulates complex chemical kinetics in reacting flow.

Commercial conformational searching and analysis tools for Linux, Mac OS X, and Windows. Compatible w/CAChe, ChemOffice, and Amber. Screen shots, data sheet, ordering, and trial versions available.

Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloads available.

Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational chemistry calculations.

Collection of Python scripts which parse the output of Gaussian or GAMESS calculations to extract information such as the progress of the SCF cycles, geometry optimisation, UV-Vis/IR/Raman spectra, MO levels, and MO contributions.

About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics.

Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.

"Yet Another extended Huckel Molecular Orbital Package". Performs calculations and visualization for both molecular and extended materials in 1, 2, or 3 dimensions. Freely available in source form.