Chapter 6
Hartree–Fock and DFT Calculations for Molecular Systems

 How to Perform a Calculation
 6.1 Background Theory
 6.2 Exchange-Correlation Functionals Available
  6.2.1 Exchange-Correlation Functionals from XCFun library
  Notes about DFT-D3, gCP and functionals using those corrections
 6.3 Restricted Open-Shell Hartree–Fock
  6.3.1 Brief Description
  6.3.2 One Open Shell
  6.3.3 More Than One Open Shell
  6.3.4 Miscellaneous
 6.4 Relativistic effects
  6.4.1 One- and two-component relativistic methods
  6.4.2 How to use
 6.5 Dispersion Correction for DFT Calculations
 Density-based dispersion corrections of non-local vdW-DF type
 6.6 Energy Decomposition Analysis (EDA)
  6.6.1 How to perform