Directory of Physical and Theoretical Resources

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Software for chemical thermodynamics, chemical kinetics, molecular dynamics, quantum chemistry, etc.

Resources in This Category

• ADF

  http://www.scm.com/
  ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.

• AOMix

  http://www.sg-chem.net/
  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.

• Argus Lab

  http://www.arguslab.com/
  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.

• Ascalaph Quantum

  http://www.biomolecular-modeling.com/Ascalaph/Ascalaph_Quantum.html
  Graphic interface for the quantum mechanics program PC GAMESS. Ascalaph Quantum provides the generation and editing of molecular models.

• Atoms in Molecules (AIM2000)

  http://www.aim2000.de/
  Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available.

• Banned By Gaussian

  http://www.bannedbygaussian.org/
  Site critical of Gaussian, Inc.'s licensing practices. Reports allegations of Gaussian banning "competitors" from using their product.

• CASTEP - CAmbridge Serial Total Energy Package

  http://www.castep.org/
  Uses density functional theory to provide an atomic-level description of materials and molecules.

• CHEAQS Next

  http://www.cheaqs.eu/
  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.

• Chemical Kinetics Simulator Software

  http://www.almaden.ibm.com/st/computational_science/ck/
  Interactive method for modeling the reaction simulation in inorganic and polymeric thin films. Includes history, package contents, FAQ, publications, user feedback, and download from IBM's Almaden Research Center in San Jose, California.

• Chemissian

  http://www.chemissian.com/
  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.

• CHEMKIN Collection Software

  http://www.chemkin.com/
  Simulates complex chemical kinetics in reacting flow.

• CRYSTAL Home Page

  http://www.crystal.unito.it/
  Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloads available.

• CyberWit Diatomic

  http://www.cyber-wit.com/products_Diatomic.html
  Spectral simulation program, allowing the user to simulate laser-induced fluorescence, absorption and emission spectra of diatomic molecules.

• Extensible Computational Chemistry Environment

  http://ecce.emsl.pnl.gov/
  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

  http://www.msg.ameslab.gov/GAMESS/GAMESS.html
  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

  http://www.cse.scitech.ac.uk/ccg/software/gamess-uk/
  Free program derived from the original GAMESS code.

• GaussSum

  http://gausssum.sourceforge.net/
  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.

• MINEQL+

  http://www.mineql.com/
  Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.

• Moloc

  http://www.moloc.ch/
  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.

• MPQC

  http://www.mpqc.org/
  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.

• OpenThermo

  http://sourceforge.net/projects/openthermo/
  Open source program package for calculation of thermodynamic functions from molecular data.

• PyQuante

  http://pyquante.sourceforge.net/
  "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.

• PyVib2

  http://pyvib2.sourceforge.net/
  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.

• Quantum Monte Carlo: CASINO

  http://www.tcm.phy.cam.ac.uk/%7Emdt26/casino2.html
  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.

• Thermodynamic Modeling

  http://gbelov.tripod.com/
  About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics.

• WebMO

  http://www.webmo.net/
  Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.

• YAeHMOP

  http://yaehmop.sourceforge.net/
  "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

  http://zeta-potential.sourceforge.net/
  Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials.

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