| Directory > Science > Chemistry > Software > Physical and Theoretical 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/
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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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Chemical Kinetics Simulator Software
An easy-to-use, rapid, interactive method for the simulation of chemical reactions.
https://www.almaden.ibm.com/st/computational_science/ck/msim/
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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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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/
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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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Gamess-Uk
Free program derived from the original GAMESS code.
http://www.dl.ac.uk/CCP/CCP1/gamess.html
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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
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Zeta Potential
Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials.
http://zeta-potential.sourceforge.net/
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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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Spectra
Windows program for the interactive analysis of crystal field spectra of f-block elements.
http://chemistry.anl.gov/downloads/spectra/
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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
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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
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MOMix and ALP-Vibro
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
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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
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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/
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MINEQL
Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry
applications.
http://www.mineql.com/mineql.html
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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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CHEMKIN Collection Software
Simulates complex chemical kinetics in reacting flow.
http://www.chemkin.com/
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Thermodynamic Modeling
About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances,
real gas properties, and computational thermodynamics.
http://gbelov.tripod.com
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