ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.

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.

A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics.

Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available.

Uses density functional theory to provide an atomic-level description of materials and molecules.

Free windows program for calculating chemical equilibria in aquatic systems. CHEAQS solves speciation problems and includes a customizable database of equilibrium constants.

An easy-to-use, rapid, interactive method for the simulation of chemical reactions.

Simulates complex chemical kinetics in reacting flow.

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.

Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloads available.

Program for molecular modeling with the Amber force field, minimization, conformational search, and visualization.

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.

Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational chemistry calculations.

An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.

Free program derived from the original GAMESS code.

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.

A general purpose ab initio electronic structure package that is capable of computing variety of properties based on various uncorrelated and correlated wavefunctions.

Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.

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.

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.

Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard.

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.

Windows program for the interactive analysis of crystal field spectra of f-block elements.

About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics.

Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.

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.

"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 is a free (GPL) computer program which can be used to calculate the zeta potentials.

Windows program for the analysis of results of quantum chemical calculations. Provides tools to build and view molecules. Especially intended for the field of organic conjugated materials. Demo download available.

Open source quantum chemistry program for atoms and molecules using the quantum Monte Carlo method.