8 Hartree–Fock and DFT Response Calculations: Stability, Dynamic Response Properties, and Excited States

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Chapter 8
Hartree–Fock and DFT Response Calculations: Stability, Dynamic Response Properties, and Excited States

8.1 Functionalities of Escf and Egrad
8.2 Theoretical Background
8.3 Implementation
8.4 How to Perform
  8.4.1 Preliminaries
  8.4.2 Polarizabilities and Optical Rotations
  8.4.3 Stability Analysis
  8.4.4 Vertical Excitation and CD Spectra
  8.4.5 Excited State Geometry Optimizations
  8.4.6 Excited State Force Constant Calculations
  8.4.7 Polarizability Derivatives and Raman Spectra

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