Science

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

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

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

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

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

"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.

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

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

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 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.

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.

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

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

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.

"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.

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.

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.

Interactive method for modeling the kinetics of a wide variety of chemical systems, including three-dimensional, compartmental and single reactor models. Electrochemical reactions and reactions controlled by an external stimuli can be entered in the reaction scheme. Includes history, package contents, FAQ, publications, user's manual, and download from the authors' web site.

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

General purpose molecular modeling software that performs quantum mechanics calculations for initial molecular model development, molecular mechanics and dynamics simulations in the gas or in condensed phase.

GUI-based program to build electronic and spin density and molecular orbital contour maps, plot experimental and CIS/TDDFT-calculated spectra, draw MO diagrams, analyze composition of MOs and calculate populations. Supports GAMESS and Gaussian outputs.

Open source program package for calculation of thermodynamic functions from molecular data.

Provides highly accurate quantum-mechanical calculations for atoms, molecules, polymers, surfaces, crystals and various model systems. Developed at the Cavendish Laboratory, University of Cambridge and distributed free of charge.

Permits the automatic correlation of vibrational motions of molecules thereby allowing an understanding of Raman, Raman optical activity, infrared vibrational absorption, and vibrational circular dichroism spectra.