Chapter 6
Hartree–Fock and DFT Calculations

 
 Prerequisites
 How to Perform a Calculation
 6.1 Background Theory
 6.2 Exchange-Correlation Functionals Available
 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 Periodic Electrostatic Embedded Cluster Method
  6.5.1 General Information
  6.5.2 Theoretical Background
  6.5.3 Calculation Setup
 6.6 Dispersion Correction for DFT Calculations
 Density-based dispersion corrections of non-local vdW-DF type