Physical and Theoretical
Links
ADF
ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
AOMix
A program for molecular orbital analysis. It calculates the MO compositions of the constituent chemical fragments from the output files of various quantum-chemical packages, analyzes chemical bonding using overlap populations, and generates density-of-states spectra. License required.
ArgusLab
http://www.planaria-software.com/
A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics.
CASTEP - CAmbridge Serial Total Energy Package
http://www.tcm.phy.cam.ac.uk/castep/
Uses density functional theory to provide an atomic-level description of materials and molecules.
CHEAQS
Free windows program for calculating chemical equilibria in aquatic systems. CHEAQS solves speciation problems and includes a customizable database of equilibrium constants.
Chemical Kinetics Simulator Software
https://www.almaden.ibm.com/st/computational_science/ck/msim/
An easy-to-use, rapid, interactive method for the simulation of chemical reactions.
CHEMKIN Collection Software
Simulates complex chemical kinetics in reacting flow.
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 versions available.
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 downloads available.
Environment-Dependent Interatomic Potential (EDIP)
http://www-math.mit.edu/~bazant/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 environment-dependence of (sigma) chemical bonding in condensed phases.