ADF «
http://www.scm.com | | Adf , the amsterdam density functional program for the treatment of complex chemical problems. |
AOMix «
http://www.sg-chem.net/ | | 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-sta |
ArgusLab «
http://www.planaria-software.com/ | | A free molecular modeling program for windows9x operating systems with 3d-builder , various ab initio calculation modules and simple molecular mechanics. |
Atoms in Molecules (AIM2000) «
http://www.aim2000.de | | Windows program for analyzing and visualizing molecules using the theory of richard bader. demo version available. |
Banned By Gaussian «
http://www.bannedbygaussian.org/ | | Site critical of gaussian , inc. 's licensing practices. reports allegations of gaussian banning " competitors" from using their product. |
CASTEP - CAmbridge Serial Total Energy Package «
http://www.tcm.phy.cam.ac.uk/castep/ | | Uses density functional theory to provide an atomic-level description of materials and molecules. |
CHEAQS «
http://home.tiscali.nl/cheaqs | | Free windows program for calculating chemical equilibria in aquatic systems. cheaqs solves speciation problems and includes a customizable database of equilibrium constants. |
CHEMKED «
http://mark.jelezniak.de/Chemked/ | | Chemical kinetics of gas phase reactions. databases , simulation , and analysis software for windows. demo version available. |
CHEMKIN Collection Software «
http://www.chemkin.com/ | | Simulates complex chemical kinetics in reacting flow. |
CONFLEX2000 «
http://www.conflex.us/ | | 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. |
CRYSTAL Home Page «
http://www.crystal.unito.it/ | | Unix program to compute the electronic structure of periodic systems within hartree fock , density functional or various hybrid approximations. documentation , licensing , and downloads available. |
Environment-Dependent Interatomic Potential (EDIP) «
http://www-math.mit.edu/~bazant/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. |
Extensible Computational Chemistry Environment «
http://ecce.emsl.pnl.gov/ | | Graphical user interface for linux/solaris/irix with visualization tools and a data management framework for setting up , submitting , and analyzing computational chemistry calculations. |
Gamess «
http://www.msg.ameslab.gov/GAMESS/GAMESS.html | | An ab initio quantum chemistry package gamess. developed by the mark gordon research group at iowa state university. site is not gamess-uk. |
GAMESS UK WebGUI «
http://www.photondesign.com | | Web interface for simplifying the creation of gamess uk input files and the processing of the output files. |
