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| | Physical - Chemistry, Science 74
 ADFADF
 ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
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AOMixAOMix
 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.
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Argus LabArgus Lab
 Molecular modeling program for Windows9x operating systems with 3D-builder, ab initio calculation modules, and simple molecular mechanics. Includes version history, citations, and contacts in Seattle, Washington.
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Atoms in Molecules (AIM2000)Atoms in Molecules (AIM2000)
 Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available.
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Banned By GaussianBanned By Gaussian
 Site critical of Gaussian, Inc.'s licensing practices. Reports allegations of Gaussian banning "competitors" from using their product.
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CASTEP - CAmbridge Serial Total Energy PackageCASTEP - CAmbridge Serial Total Energy Package
 Uses density functional theory to provide an atomic-level description of materials and molecules.
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CHEAQSCHEAQS
 Windows program for calculating chemical equilibria, and solving speciation problems in aqueous systems. Includes database of equilibrium constants, publications list, terms, and free download from the Netherlands.
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Chemical Kinetics Simulator SoftwareChemical Kinetics Simulator Software
 Interactive method for modeling the reaction simulation in inorganic and polymeric thin films. Includes history, package contents, FAQ, publications, user feedback, and download from IBM's Almaden Research Center in San Jose, California.
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CHEMKEDCHEMKED
 Chemical kinetics of gas phase reactions. Databases, simulation, and analysis software for Windows. Demo version available.
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CHEMKIN Collection SoftwareCHEMKIN Collection Software
 Simulates complex chemical kinetics in reacting flow.
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CONFLEX2000CONFLEX2000
 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.
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CRYSTAL Home PageCRYSTAL 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.
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Environment-Dependent Interatomic Potential (EDIP)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.
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Extensible Computational Chemistry EnvironmentExtensible 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.
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GamessGamess
 An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.
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GAMESS-UKGAMESS-UK
 Free program derived from the original GAMESS code.
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GaussSumGaussSum
 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.
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JaguarJaguar
 A general purpose ab initio electronic structure package that is capable of computing variety of properties based on various uncorrelated and correlated wavefunctions.
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MOLCASMOLCAS
 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.
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MolocMoloc
 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.
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MOMix and ALP-VibroMOMix and ALP-Vibro
 Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard.
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MotofitMotofit
 Co-refines Neutron and X-ray reflectometry data, using Parratt recursion and least squares fitting. It works in the IGOR Pro environment (TM Wavemetrics).
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MPQCMPQC
 The "Massively Parallel Quantum Chemistry Program". Computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. Free, available under the GPL.
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ORCAORCA
 Ab initio, DFT and semiempirical SCF-MO package, with specific emphasis on spectroscopic properties of open-shell molecules. Free binaries for academic users are available for a variety of platforms.
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PyQuantePyQuante
 "Python Quantum Chemistry" - an open-source suite of programs for developing quantum chemistry methods. Emphasis is on simplicity, rather than speed, but some bottlenecks are written in C.
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SHB_interactionsSHB_interactions
 Free program based on Extended Hückel calculations and Mulliken overlap populations for measuring the strength of hydrogen bonds and other intermolecular interactions in drug-biopolimer complexes.
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Thermodynamic ModelingThermodynamic Modeling
 About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics.
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WebMOWebMO
 Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.
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WinMopacWinMopac
 Free graphical version of MOPAC 7 for windows, with an integrated molecular viewer (RasWin). Used for semiempirical molecular orbital calculations with the MNDO, AM1, and PM3 methods.
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YAeHMOPYAeHMOP
 "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.
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Zeta PotentialZeta Potential
 Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials.
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ZoriZori
 Open source quantum chemistry program for atoms and molecules using the quantum Monte Carlo method.
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