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Scientific log of a computational chemist - "Make like a molecule and React!"

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Learn VASP The Hard Way

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gaussian.com

Gaussian structure calculation software for your PC.

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Discusson forum, repository and information source for computer applications in chemistry and life sciences.

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Description

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q-chem.com

Developer and provider of quantum chemistry software for ab initio electronic structure calculations.

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chemcraftprog.com

Windows-based program for visualization of molecular structures, vibrational modes, molecular orbitals, energy gradient and other properties from log files produced by the GAMESS and Gaussian packages.

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hpc.farm

iqmol.org

IQmol Molecular Viewer

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aim2000.de

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

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nwchem-sw.org

Computes the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. In order to obtain NWChem, you must be a permanent faculty or staff member of the facility or institution you are associated with.

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vasp.at

VASP - Vienna Ab initio Simulation Package

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