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ADF
ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
http://www.scm.com
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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.
http://www.sg-chem.net/
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ArgusLab
A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics.
http://www.planaria-software.com/
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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.
http://www.conflex.us/
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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.
http://www.crystal.unito.it/
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Extensible Computational Chemistry Environment
Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational chemistry calculations.
http://ecce.emsl.pnl.gov/
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Moloc
Molecular Design Software Suite for Irix, Linux, and Windows. Includes features such as structure generation, molecular mechanics, conformational search, molecular dynamics, and similarity analysis. Free for academic users.
http://www.moloc.ch/
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WebMO
Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.
http://www.webmo.net/
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Zori
Open source quantum chemistry program for atoms and molecules using the quantum Monte Carlo method.
http://zori.aspuru.com
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