Atoms in Molecules (AIM2000)
Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available.
Banned By Gaussian
Site critical of Gaussian, Inc.'s licensing practices. Reports allegations of Gaussian banning "competitors" from using their product.
CASTEP - CAmbridge Serial Total Energy Package
Uses density functional theory to provide an atomic-level description of materials and molecules.
CONFLEX2000
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 ve…
CRYSTAL Home Page
Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloa…
Environment-Dependent Interatomic Potential (EDIP)
Codes in C and Fortran by Martin Z. Bazant to model interatomic forces in covalent solids and liquids which incorporates recent theoretical advances in understanding the environmen…
MOMix and ALP-Vibro
Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard.
Zeta Potential
Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials.