Topic: common quantum chemistry calculations for molecules

Download these recitation 5 files and Lab 2 example files

Lecture slides


  • Lab 2 for benzene
  • Population analysis (see here)
    • Compare Mulliken, natural, and electrostatic-fit atomic charges [benzene_pop]
    • Compare NO and MO for cation and for triplet [benzene_no]
    • Compare NTO and NO for the lowest excited state [benzene_no]
  • Vibrations, ZPE and vibrational free energy, transition state [biphenyl]
  • Heat of formation [Hformation]
    • Calculate heat of formation of ethylene using atomization and isodesmic reaction approaches
    • Compare G4 and B3LYP
    • Calculate heat of formation of butadiene using isodesmic reaction
  • Raman: Rationalize high-frequency Raman spectra changes in LiFePO4 upon delithiation [PO4]
  • Pseudopotentials [Br2]
  • Molecular dimers: binding energy, DFT-D or DFT+MM, BSSE, energy decomposition [waterdimer]
  • ONIOM calculations
  • NMR spectra [Pawar1998]