- Thermodynamic Modeling - About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics.
- CHEMKIN Collection Software - Simulates complex chemical kinetics in reacting flow.
- ADF - ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
- MINEQL - Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.
- 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.
- MOMix and ALP-Vibro - Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard.
- Jaguar - A general purpose ab initio electronic structure package that is capable of computing variety of properties based on various uncorrelated and correlated wavefunctions.
- Spectra - Windows program for the interactive analysis of crystal field spectra of f-block elements.
- WebMO - Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.
- Zeta Potential - Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials.
- Gamess - 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 - Free program derived from the original GAMESS code.
- ArgusLab - A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics.
- 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.
- 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.
- Chemical Kinetics Simulator Software - An easy-to-use, rapid, interactive method for the simulation of chemical reactions.
- 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.
- 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.
- 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.
- CHEAQS - Free windows program for calculating chemical equilibria in aquatic systems. CHEAQS solves speciation problems and includes a customizable database of equilibrium constants.
- 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.
- 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-sta
- WinMopac - 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.
- 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.
- CASTEP - CAmbridge Serial Total Energy Package - Uses density functional theory to provide an atomic-level description of materials and molecules.
- DynaMol - Program for molecular modeling with the Amber force field, minimization, conformational search, and visualization.
- Zori - Open source quantum chemistry program for atoms and molecules using the quantum Monte Carlo method.
- SHB_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.
- Atoms in Molecules (AIM2000) - Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available.
- CHEMKED - Chemical kinetics of gas phase reactions. Databases, simulation, and analysis software for Windows. Demo version available.
- Banned By Gaussian - Site critical of Gaussian, Inc.'s licensing practices. Reports allegations of Gaussian banning "competitors" from using their product.
- ORCA - 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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