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Physical and Theoretical Home : Chemistry : Software : Physical and Theoretical Directory Listing(s) • 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 A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics. • 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. • 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. • 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. • WebMO Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available. • Zori Open source quantum chemistry program for atoms and molecules using the quantum Monte Carlo method.

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