Topic: common quantum chemistry calculations for molecules

Download these files and Lab 2

Lecture slides

Practice

• Lab 2 for benzene
• Population analysis
  • 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]

Reading

• Cramer chapter 4, 6.1-6.3, 9.3, 9.4, 10-12
• Jensen 1.8.1, 3.1-3.9, 5, 9, 10.1, 12, 14.6, 15.1-3, 15.6, 16.2
• Szabo chapters 2-3
• J Hermann, A Tkatchenko, Van der Waals Interactions, in Handbook of Materials Modeling, 259 (Springer, 2020) – copy