目录 Chapter 1 Introduction Chapter 2 Theoretical Basis of Computational Simulation 2.1 Semi-empirical method 2.1.1 Introduction of semi-empirical method 2.1.2 The accuracy and applicable scale of the semi-empirical method 2.1.3 Mainstream software 2.2 Hartree-Fock method 2.3 Density functional theory 2.3.1 Difficulties in calculation of actual materials 2.3.2 Hohenberg-Kohn theorem 2.3.3 Exchange correlation functional 2.3.4 Selection of functional 2.3.5 How to change the functional 2.4 Basis sets 2.4.1 Selection of basis sets 2.4.2 Application of mixed basis set, custom basis set and pseudopotential basis set in Gaussian 2.4.3 Diffuse functions Chapter 3 Calculation and Analysis of Electron Transition Spectra 3.1 Calculation method of excited states 3.1.1 Introduction 3.1.2 TDDFT 3.1.3 Other calculation methods excited states 3.1.4 Appendix: list of HF components of different DFT functionals 3.2 Analysis method of excited states 3.2.1 Hole-electron analysis 3.2.2 Quantitative description 3.2.3 Exciton binding energy 3.2.4 Ghost-Hunter index Chapter 4 Vibration Spectrum Calculation and Analysis 4.1 IR spectra 4.2 Raman spectra 4.3 Calculation of vibration-resolved electronic spectra 4.3.1 Principles 4.3.2 Calculation methods 4.3.3 Additional parameters 4.4 Vibration mode Chapter 5 Calculation of Nonlinear Optical Properties 5.1 Two-photon absorption 5.1.1 Calculation method of TPA cross-section 5.1.2 Application of TPA calculation 5.2 Second order Harmonic wave generate 5.2.1 Sum-of-states 5.2.2 Calculation of SHG Chapter 6 Calculation and Analysis of Molecular Chiral Spectra 6.1 Chirality 6.2 Chiral spectroscopy 6.2.1 Electron circular dichroism 6.2.2 Raman optical activity Chapter 7 First Principles Calculation of Optical Properties of Solids 7.1 Optical properties of solids
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