- ADF
ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
http://www.scm.com
(Added: Thu Jan 01 2004 Hits: 0 Rating: 0.00 Votes: 0)
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Review It - 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/
(Added: Thu Jan 01 2004 Hits: 0 Rating: 0.00 Votes: 0)
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Review It - CHEAQS
Free windows program for calculating chemical equilibria in aquatic systems. CHEAQS solves speciation problems and includes a customizable database of equilibrium constants.
http://home.tiscali.nl/cheaqs
(Added: Thu Jan 01 2004 Hits: 0 Rating: 0.00 Votes: 0)
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Review It - 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/
(Added: Thu Jan 01 2004 Hits: 0 Rating: 0.00 Votes: 0)
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Review It - 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/
(Added: Thu Jan 01 2004 Hits: 0 Rating: 0.00 Votes: 0)
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Review It - GaussSum
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.
http://gausssum.sourceforge.net/
(Added: Thu Jan 01 2004 Hits: 0 Rating: 0.00 Votes: 0)
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Review It - MOLCAS
Program for an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states. Online manuals, billboard and patches for MOLCAS.
http://www.teokem.lu.se/molcas/
(Added: Thu Jan 01 2004 Hits: 0 Rating: 0.00 Votes: 0)
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Review It - 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/
(Added: Thu Jan 01 2004 Hits: 0 Rating: 0.00 Votes: 0)
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Review It - YAeHMOP
"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.
http://yaehmop.sourceforge.net/
(Added: Thu Jan 01 2004 Hits: 0 Rating: 0.00 Votes: 0)
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Review It - Zoa
Windows program for the analysis of results of quantum chemical calculations. Provides tools to build and view molecules. Especially intended for the field of organic conjugated materials. Demo download available.
http://zoa.freeservers.com/index.htm
(Added: Thu Jan 01 2004 Hits: 0 Rating: 0.00 Votes: 0)
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