Contents -- Preface -- 1 Atomic Static Dipole Polarizabilites -- 1 Introduction -- 2 Theory -- 3 Hydrogenic Systems -- 4 Multi-Electron Atoms. The Static Dipole Polarizabilities from Z=1 to 119 -- 5 Trends and Correlation with other Properties -- 6 Atomic Dipole Polarizabilities from Density Functional Theory -- 7 Conclusion -- Acknowledgment -- References -- 2 First-Order ZPVA Correction to First Hyperpolarizabilities of Mono-Substituted Benzene Molecules -- 1 Introduction -- 2 Methodology -- 3 Applications -- Acknowledgment -- References -- 3 Polarizability and Hyperpolarizability in Small Silicon Clusters -- 1 Introduction -- 2 Computational methodology -- 3 Results and discussion -- 4 Conclusions -- Acknowledgments -- References -- 4 Theoretical Calculations of the Static Dipole Polarizability of Atoms and Small Atomic Clusters -- 1 Introduction -- 2 Theory -- 3 Results and Discussion -- 4 Concluding Remarks and Outlook -- References -- 5 Elongation Method for Polymers and Its Application to Nonlinear Optics -- 1 Introduction -- 2 The elongation method -- 3 Applications of the elongation method -- 4 Toward Linear Scaling -- 5 Application of the elongation method to nonlinear optics -- 6 Summary and future prospects -- Acknowledgments -- References -- 6 Responses of Molecular Vibrations to Intermolecular Electrostatic Interactions and their Effects on Vibrational Spectroscopic Features -- 1 Introduction -- 2 Basic Formulas -- 3 Structural Changes Induced by Electric Field and Their Consequences in Vibrational Properties -- 4 Modulation of the Electric Fields in Liquids: Field-Modulating Modes (FMMs) -- 5 Effect of Electrostatic Interactions on the Low-Frequency Vibrational Spectra of Liquids.

6 How to Recognize the Vibrational Modes with Large Effects of Electrostatic Interactions: Intensity-Carrying Modes (ICMs) -- 7 Electrostatic Vibrational Coupling between Molecules: Transition Dipole Coupling (TDC) -- 8 Conclusions -- Acknowledgments -- References -- 7 The (Hyper)polarizabilities of Liquid Water Modelled Using Coupled Cluster/Molecular Mechanics Response Theory Methods -- 1 Introduction -- 2 Coupled Cluster Theory for States in Vacuum -- 3 Solvent Models -- 4 Response Theory and Molecular Properties for Solvated Molecules -- 5 Electric Properties of Molecules in Condensed Phases -- 6 Conclusions -- Acknowledgments -- References -- 8 The Discrete Solvent Reaction Field Model: A Quantum Mechanics/Molecular Mechanics Model for Calculating Nonlinear Optical Properties of Molecules in Condensed Phase -- 1 Introduction -- 2 The discrete solvent reaction field model -- 3 Calculating macroscopic and microscopic properties with a QM/MM model -- 4 Selected applications -- 5 Summary and Outlook -- References -- 9 Extraordinary First Hyperpolarizabilities from Loosely Bound Electron in Dipole-Bound Anions: (HF)N- (N = 2 3 4) -- 1 Introduction -- 2 Calculational methods and numerical results -- 3 Conclusion -- Acknowledgments -- References -- 10 Third-Order Nonlinear Optical Properties of Open-Shell and/or Charged Molecular Systems -- 1 Introduction -- 2 Structure-property relationship of ybased on the fourth-order virtual excitation processes -- 3 Calculation and analysis methods of y -- 4 JL-Conjugated systems with symmetric resonance structure with invertible polarization (SRIP) -- 5 Spin multiplicity dependence of y for open-shell JL-conjugated systems -- 6 Diradical character dependence of y for singlet diradical systems.

7 Novel structure-property relationship in y for open-shell and/or charged systems -- Acknowledgments -- References -- 11 Sequential Monte Carlo/Quantum Mechanics Study of the Dipole Polarizability of Atomic Liquids. The Argon Case -- 1 Introduction -- 2 Methods -- 3 Results -- 4 Concluding remarks -- Acknowledgments -- References -- 12 High Order Polarizabilities from Optical Interaction-Induced Spectroscopy -- 1 Introduction -- 2 Multipolar polarizabilities -- 3 Comparison of computed multipolar polarizabilities with experimental data -- 4 Conclusion -- References -- 13 Polarizability Functions of Diatomic Molecules and their Dimers -- 1 Introduction -- 2 Polarizability functions of diatomic homonuclear molecules -- 3 Polarizability functions of dimers composed of diatomic molecules -- 4 Conclusion -- References -- 14 Atomic Polarizabilities and Hyperpolarizabilities: A Critical Compilation -- 1 Introduction -- 2 Dipole polarizabilities -- 3 Second dipole hyperpolarizabilities -- 4 Dipole-dipole-quadrupole hyperpolarizabilities -- 5 Quadrupole polarizabilities -- 6 Concluding remarks -- Acknowledgments -- References -- 15 Polarizabilities of Few-Body Atomic and Molecular Systems -- 1 Introduction -- 2 Formulation -- 3 Matrix Elements -- 4 Calculations of Polarizabilities -- 5 Review of Polarizabilities -- 6 A Concluding Remark -- Acknowledgments -- References -- 16 Nonlinear Optical Properties of Transition-Metal Clusters -- 1 Introduction -- 2 Computational Models and Methods -- 3 Results and Discussion -- 4 Conclusion -- Acknowledgement -- References -- 17 Interaction (Hyper)polarizability in N2-He CO2-He H20-He (H20)2-He and 03-He -- 1 Introduction -- 2 Theory and Computational Strategy -- 3 NrHe -- 4 Conclusions -- References.

18 Theoretical Studies on Polarizability of Alkali Metal Clusters -- I Introduction -- II Metal Clusters and their Significance -- III Theoretical and Experimental Determination of Polarizability: A Brief Outline -- IV Equilibrium Structures of Sodium and Lithium Clusters -- V Cluster Size Effects on the Polarizability of Sodium and Lithium Clusters: Experimental and Theoretical Predictions -- VI Polarizabilities of Na and Li Clusters Calculated by Different Methods: Applicability of Post Hartree-Fock and Density Functional Theory Based Approaches -- VII Comparison of Polarizability of Sodium and Lithium Clusters: Effect of Electron Correlation -- VIII Polarizability and Its Relation with Ionization Energy Chemical Hardness/Softness and Binding Energy -- IX A Critical Remarks on the Effect of Temperature on Polarizability of Alkali Metal Clusters -- X Concluding Remarks -- Acknowledgement -- References -- 19 Charge Distribution and Polarisabilities of Water Clusters -- 1 Introduction -- 2 Methodology -- 3 Structures and dipoles moments of the clusters -- 4 Size and geometry dependence of the molecular polarisabilities -- 5 Polarisability and hydrogen bonding -- 6 Resume and discussion -- Acknowledgments -- References.