Geometrical Derivatives of Energy Surfaces and Molecular Properties

Abstract

Hamiltonian Expansion in Geometrical Distortions.- MCSCF Analytical Energy Derivatives Using a Response Function Approach.- Configuration Interaction Energy Derivatives.- Analytical Evaluation of Gradients in Coupled-Cluster and Many-Body Perturbation Theory.- MCSCF Energy Derivatives Using Fock Operator Methods.- Third and Fourth Derivatives of the Hartree-Fock Energy: Formalism and Applications.- Strategies of Gradient Evaluation for Dynamical Electron Correlation.- MBPT Evaluation of Energy Derivatives Using Fock-Operator Methods.- Calculation of Dipole Moments, Polarizabilities and Their Geometrical Derivatives.- The Calculation of Dipole Moment and Polarizability Derivatives with SCF Wavefunctions.- A Unified Treatment of Energy Derivatives and Non-Adiabatic Coupling Matrix Elements.- Geometrical Derivatives of Frequency-Dependent Properties.- Energy Derivatives and Symmetry.- Techniques Used in Evaluating Orbital and Wavefunction Coefficients and Property Derivatives - eg The Evaluation of M(B)P(T)-2 Second Derivatives.- The Evaluation of the Wave Function Response Contributions to the Geometrical Derivatives of the Electronic Energy.- Single Configuration SCF Second Derivatives on a Cray.- Direct Methods in the Calculation of Analytical Derivatives of Energy Surfaces and Molecular Properties.- Walking on MCSCF Potential Energy Surfaces: Application to H2O2 and NH3.- The Location and Characterization of Stationary Points on Molecular Potential Energy Surfaces.- Newton Based Optimization Procedures for Searching Potential Energy Surfaces.- Electric Dipole and Electronic Transition Moment Functions in Molecular Spectroscopy.- Relationship Between Raman Intensities and Derivatives of the Dipole Polarizability.- Chemical Applications of Energy Derivatives: Frequency Shifts as a Probe of Molecular Structure in Weak Complexes.- Chemical Applications of Energy Derivatives: Are Second Derivatives Enough?.- On the Graphical Display of Molecular Electrostatic Force-Fields and Gradients of the Electron Density.- Participants.