Useful Links Concerning Theoretical/Computational Chemistry

The following links have been recommended by members of the Theoretical Chemistry Subdivision.  If you have a favorite link that you would like to recommend for inclusion in the list below, please send a note to the Webmaster indicating the URL and content of the recommended site.  (Please note that the Theoretical Subdivision, the Division of Physical Chemistry, and the American Chemical Society assume no responsibility whatsoever for the content of the sites linked here or for the accuracy of the results yielded by software that may be available at these sites.)

General information about theoretical/computational chemistry

• Jack Simons' TheoryPage
  (a self-guided introduction for college students curious about theoretical and computational chemistry)
• Lectures from the ACS PRF theory summer school (2005)

Tutorials

• Mark Gordon's quantum chemistry tutorials
  (a set of lectures dealing with general quantum chemistry and the GAMESS program)

Databases

• NIST Computational Chemistry Comparison and Benchmark Database
  (a database of thermochemical ideal-gas properties for comparing computational results with experiment)

Software packages

• Chemistry software
  (an extensive list of software compiled by Steve Bachrach for the Division of Physical Chemistry web site)
• GAMESS
  (Mark Gordon's General Atomic and Molecular Electronic Structure System, available at no cost to academic and industrial users)
• ADF
  (the Amsterdam Density Functional package)

Other organizations

• Theoretical Chemistry Group of the Royal Society of Chemistry (UK)