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