Current location: Chemistry > Software > Physical and Theoretical
1. Gamess
An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.
http://www.msg.ameslab.gov/GAMESS/GAMESS.html - 24-05-2002
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[detailed information]
Rating: [7.00] Votes: [1571]
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2. ADF
ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
http://www.scm.com - 30-05-2000
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[detailed information]
Rating: [6.00] Votes: [2287]
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3. 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/ - 16-06-2000
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[detailed information]
Rating: [6.00] Votes: [2202]
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5. Jaguar
A general purpose ab initio electronic structure package that is capable of computing variety of properties based on various uncorrelated and correlated wavefunctions.
http://www.schrodinger.com/Products/jaguar.html - 23-01-2000
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[detailed information]
Rating: [6.00] Votes: [2169]
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6. 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/ - 08-05-2000
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[detailed information]
Rating: [6.00] Votes: [165]
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7. Mopac 2000
MOPAC 2000 is a general-purpose semiempirical quantum mechanics package for the study of chemical properties and reactions in gas, solution or solid-state.
http://www.schrodinger.com/Products/mopac.html - 05-01-2004
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[detailed information]
Rating: [6.00] Votes: [2156]
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8. 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/ - 26-01-2002
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[detailed information]
Rating: [6.00] Votes: [2052]
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9. 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/~vdiest11/ - 01-01-2001
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[detailed information]
Rating: [5.03] Votes: [430]
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10. 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/ - 26-02-2001
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[detailed information]
Rating: [5.00] Votes: [848]
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