Quantum chemistry resources

Tutorials

• How to run a quantum chemistry program: The components of the input file
• Sample Z-matrix inputs
• Symmetry conventions in quantum chemistry programs
• Quantum chemistry handbook and frequently asked questions by Prof. C. David Sherrill
• Natural bond orbital analysis tutorial
• Converging SCF calculations (Lucas Koziol) Requires Windows Media Player 10
• How to run parallel jobs on HPC cluster (Vadim Mozhayskiy) Requires Windows Media Player 10

Quantum chemistry packages

• Q-Chem 3.1, [ Manual ]
• ACESII, [ Manual ]
• Gamess, [ Manual ]
• Molpro 2006, [ Manual ]
• PSI3, [ Manual ]
• Multimode, [ Manual ]
• Spartan
• EMSL Basis Set Exchange
• Computational Chemistry Comparison and Benchmark DataBase

Graphic interfaces and visualization tools

• WebMO
• MOLDEN
• Gabedit
• Jmol
• Molekel
• VMD

We are proud to be Gaussian-Free Zone

Fun quantum mechanics and computational chemistry sites

• The 1998 Nobel Prize in Chemistry has been awarded in the area of Quantum Chemistry to John A. Pople and Walter Kohn
• A self-guided introduction to Theoretical Chemistry by Prof. Jack Simons from University of Utah
• Quantum Chemistry lecture notes from University of Georgia
• Atomic orbitals in all their glory, including the Grand Table of orbitals up to n=10
• Another artful collection of atomic and molecular orbitals

Acknowledgements

The development of this site has been supported by the National Science Foundation (CAREER award #CHE-0094116). Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Science Foundation.

Some of the materials for this page were adapted from:

• Professor Martin Head-Gordon webpage
• Professor C. David Sherrill webpage
• Professor H. Fritz Schaeffer III webpage