iOpenShell
Laboratory for theoretical studies of electronic structure and spectroscopy of open-shell and electronically excited species.
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Downloads
CHEM545
CHEM599
Tutorials
Programming resources
Educational materials
  • How to run calculations through WebMO [View on YouTube]
  • How to run a quantum chemistry program: The components of the input file
  • How to run Q-Chem on USC HPCC
  • Sample Z-matrix inputs
  • Introductory lecture on symmetry in Quantum Chemistry by Dr. Michael Wormit:
  • 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

Funding is provided by:

NSF
National Science Foundation
DOE
U.S. Department of Energy
ARL
U.S. Army Research Laboratory
USC
USC Dornsife College of Letters, Arts, and Sciences

Contact info

SSC-409, University of Southern California
Los Angeles, CA 90089-0482

Phone: 213-740-4929 (Prof. Krylov), 213-740-0893 (Lab)


Webmaster: Anastasia Gunina

Beautiful shell pictures by The Space Shell Art Gallery