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Physical and Theoretical
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Physical and Theoretical


Physical and Theoretical
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ADF open in new window
ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
(http://www.scm.com)

ArgusLab open in new window
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/)

CHEAQS open in new window
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/)

Chemical Kinetics Simulator Software open in new window
An easy-to-use, rapid, interactive method for the simulation of chemical reactions.
(http://www.almaden.ibm.com/st/msim/ckspkg.html)

CHEMKIN Collection Software open in new window
Simulates complex chemical kinetics in reacting flow.
(http://www.chemkin.com/)

CONFLEX2000 open in new window
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/)

Gamess open in new window
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)

Gamess-Uk open in new window
Free program derived from the original GAMESS code.
(http://www.dl.ac.uk/CCP/CCP1/gamess.html)

Jaguar open in new window
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)

MINEQL open in new window
Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.
(http://www.mineql.com/mineql.html)

MOLCAS open in new window
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/)

MOMix and ALP-Vibro open in new window
Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard.
(http://www.chem.yorku.ca/grad/SG/momix.htm)

Mopac 2000 open in new window
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)

Spectra open in new window
Windows program for the interactive analysis of crystal field spectra of f-block elements.
(http://chemistry.anl.gov/downloads/spectra/)

Thermodynamic Modeling open in new window
About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics.
(http://gbelov.tripod.com)

WebMO open in new window
Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.
(http://www.webmo.net/)

YAeHMOP open in new window
"Yet Another extended Hückel 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/)

Zeta Potential open in new window
Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials.
(http://zeta-potential.sourceforge.net/)

Zoa open in new window
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)


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