- ADF
ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
http://www.scm.com
(Added: Wed Apr 05 2006 Rating: 0.00 Votes: 0)
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- 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 Apr 06 2006 Rating: 0.00 Votes: 0)
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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/
(Added: Thu Apr 06 2006 Rating: 0.00 Votes: 0)
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- Atoms in Molecules (AIM2000)
Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available.
http://www.aim2000.de
(Added: Thu Apr 06 2006 Rating: 0.00 Votes: 0)
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- Banned By Gaussian
Site critical of Gaussian, Inc.'s licensing practices. Reports allegations of Gaussian banning "competitors" from using their product.
http://www.bannedbygaussian.org/
(Added: Fri Mar 31 2006 Rating: 0.00 Votes: 0)
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- CASTEP - CAmbridge Serial Total Energy Package
Uses density functional theory to provide an atomic-level description of materials and molecules.
http://www.tcm.phy.cam.ac.uk/castep/
(Added: Wed Apr 05 2006 Rating: 0.00 Votes: 0)
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- 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 Apr 06 2006 Rating: 0.00 Votes: 0)
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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/
(Added: Thu Apr 06 2006 Rating: 0.00 Votes: 0)
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- CHEMKED
Chemical kinetics of gas phase reactions. Databases, simulation, and analysis software for Windows. Demo version available.
http://mark.jelezniak.de/Chemked/
(Added: Thu Mar 30 2006 Rating: 0.00 Votes: 0)
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- CHEMKIN Collection Software
Simulates complex chemical kinetics in reacting flow.
http://www.chemkin.com/
(Added: Thu Apr 06 2006 Rating: 0.00 Votes: 0)
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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/
(Added: Wed Apr 05 2006 Rating: 0.00 Votes: 0)
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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/
(Added: Fri Mar 31 2006 Rating: 0.00 Votes: 0)
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- DynaMol
Program for molecular modeling with the Amber force field, minimization, conformational search, and visualization.
http://www.dynamol.com/
(Added: Sat Apr 01 2006 Rating: 0.00 Votes: 0)
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- Environment-Dependent Interatomic Potential (EDIP)
Codes in C and Fortran by Martin Z. Bazant to model interatomic forces in covalent solids and liquids which incorporates recent theoretical advances in understanding the environment-dependence of (sigma) chemical bonding in condensed phases.
http://www-math.mit.edu/~bazant/EDIP/
(Added: Thu Apr 06 2006 Rating: 0.00 Votes: 0)
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- 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.
http://ecce.emsl.pnl.gov/
(Added: Thu Apr 06 2006 Rating: 0.00 Votes: 0)
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- GAMESS UK WebGUI
Web interface for simplifying the creation of GAMESS UK input files and the processing of the output files.
http://www.photondesign.com
(Added: Thu Apr 06 2006 Rating: 0.00 Votes: 0)
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- GAMESS-UK
Free program derived from the original GAMESS code.
http://www.cse.clrc.ac.uk/qcg/gamess-uk/
(Added: Thu Apr 06 2006 Rating: 0.00 Votes: 0)
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- 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 Apr 06 2006 Rating: 0.00 Votes: 0)
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- General Atomic and Molecular Electronic Structure System (GAMESS)
General ab-initio quantum chemistry package.
http://www.msg.ameslab.gov/GAMESS/GAMESS.html
(Added: Mon Apr 03 2006 Rating: 0.00 Votes: 0)
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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
(Added: Thu Apr 06 2006 Rating: 0.00 Votes: 0)
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- MINEQL
Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.
http://www.mineql.com/mineql.html
(Added: Fri Mar 31 2006 Rating: 0.00 Votes: 0)
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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/
(Added: Thu Apr 06 2006 Rating: 0.00 Votes: 0)
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- 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.
http://www.moloc.ch/
(Added: Sat Apr 01 2006 Rating: 0.00 Votes: 0)
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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
(Added: Wed Apr 05 2006 Rating: 0.00 Votes: 0)
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- Motofit
Co-refines Neutron and X-ray reflectometry data, using Parratt recursion and least squares fitting. It works in the IGOR Pro environment (TM Wavemetrics).
http://motofit.sourceforge.net
(Added: Thu Apr 06 2006 Rating: 0.00 Votes: 0)
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