Physical :: Chemistry

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.
Meta Description: [ Software for Quantum Chemistry, Molecular Orbital Analysis, Electron Population Analysis (Mulliken, Lowdin, CDA) ]

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.
Meta Description: [ A program to analyse the properties of atomes in molecules by the theory of R. Bader ]

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.
Meta Description: [ CASTEP homepage ]

CHEAQS - Free windows program for calculating chemical equilibria in aquatic systems. CHEAQS solves speciation problems and includes a customizable database of equilibrium constants.
Meta Description: [ This is the home page of CHEAQS Pro, a computer program for calculating CHemical Equilibria in AQuatic Systems. CHEAQS Pro is a free Windows program. ]

404 Chemical Kinetics Simulator Software - An easy-to-use, rapid, interactive method for the simulation of chemical reactions.
Meta Description: [ IBM Research main home page ]

CHEMKED - Chemical kinetics of gas phase reactions. Databases, simulation, and analysis software for Windows. Demo version available.
Meta Description: [ CHEMKED - Chemical Kinetics of Gas Phase Reactions - Databases and Simulation ]

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.
Meta Description: [ CONFLEX conformational analysis and searching technologies mean fast, exhaustive, accurate results. Large molecule conformers, biocomputing, structure analysis, molecular mechanics, kinetics, computational and organic chemistry. ]

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.

DynaMol - Program for molecular modeling with the Amber force field, minimization, conformational search, and visualization.
Meta Description: [ Molecular Visualization Software ]

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.
Meta Description: [ The Extensible Computational Chemistry Environment (ECCE) is a computational chemistry problem-solving suite composed of client/server UNIX based Graphical User Interface applications. ]

Gamess - An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.
Meta Description: [ Official GAMESS Home Page. The General Atomic and Molecular Electronic Structure System is a freely availible general ab initio quantum chemistry package. Free graphics programs are also availible for downloading. ]

500 GAMESS UK WebGUI - Web interface for simplifying the creation of GAMESS UK input files and the processing of the output files.
Meta Description: [ Scientific Solutions for Industry, Academia and Schools - Home of CPUsell, How-to Guides and Custom Built Software and Hardware. ]

500 GAMESS-UK - Free program derived from the original GAMESS code.
Meta Description: [ The GAMESS-UK electronic structure package ]

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.

404 MINEQL - Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.
Meta Description: [ MINEQL+ - A chemical equilibrium modeling system for Windows 3.1/95/98/2000/NT. Determine pH, alkalinity, chemical speciation, ion balance, and solubility in aquaeous solutions. ]

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.
Meta Description: [ Molcas home ]

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).
Meta Description: [ The Motofit software co-refines contrast variation X-ray and Neutron reflectometry data, using Parratt recursion and least squares fitting (simulated annealing and Levenberg Marquardt). ]

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.
Meta Description: [ The Massively Parallel Quantum Chemistry Program Home Page ]

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.
Meta Description: [ After a registration, downloads avalaible ]

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.

500 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.
Meta Description: [ WinMopac7.21 is a powerful tool for semi empirical calculations of chemical molecules. This program has unified old DOS version MOPAC7 with some improvements which we have made and a convenient windows interface, and an integrated external molecular viewer(RasWin). The Windows interface includes ... ]

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.
Meta Description: [ Zeta can be used to calculate zeta potentials for ka>6 from electrophoretic mobilities measured at the stationary level, from apparent zeta potentials displayed by zetameter or from apparent mobilities measured at 3 different levels in a rectangular cell. ]

Zori - Open source quantum chemistry program for atoms and molecules using the quantum Monte Carlo method.
Meta Description: [ ,Zori - quantum Monte Carlo package for performing electronic structure calculations. ]