Tutorials - iOpenShell

Tutorials

Programming resources

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
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