iOpenShell
Center for computational studies of electronic structure and spectroscopy of open-shell and electronically excited species.
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Tutorials
Quantum chemistry resources
Questions and answers
Educational materials
  • How to run calculations through WebMO [View on YouTube]
  • How to run a quantum chemistry program: The components of the input file
  • Sample Z-matrix inputs
  • Symmetry conventions in quantum chemistry programs
  • Equation of motion calculation examples:
    • What is printed in the EOM-SF-CCSD output: A methylene example Requires Adobe Reader
    • One-electron, two-electron, and fully relaxed properties of excited states Requires Adobe Reader
    • Calculating ionization potentials and state and transition properties of H2O using EOM-IP-CCSD Requires Adobe Reader
  • How to analyze SF-DFT calculations: annotated Q-Chem output Requires Adobe Reader
  • Calculating core electron ionization energies with Q-Chem
  • Quantum chemistry handbook and frequently asked questions by Prof. C. David Sherrill
  • Natural bond orbital analysis tutorial
  • Converging SCF calculations (Lucas Koziol) [ View on YouTube]

This project is supported by:

National Science Foundation

USC College of Letters, Arts, and Sciences

© 2007 – 2008 Center for computational studies of electronic structure and spectroscopy of open-shell and electronically excited species.

Beautiful shell pictures are © The Space Shell Art Gallery.


About the Center


Content by: Anna Krylov and Kadir Diri.Webmaster: Evgeny Epifanovsky.