Geometrical Derivatives of Energy Surfaces and Molecular Properties

Front Matter....Pages i-ix
Hamiltonian Expansion in Geometrical Distortions....Pages 1-16
MCSCF Analytical Energy Derivatives Using a Response Function Approach....Pages 17-25
Configuration Interaction Energy Derivatives....Pages 27-34
Analytical Evaluation of Gradients in Coupled-Cluster and Many-Body Perturbation Theory....Pages 35-61
MCSCF Energy Derivatives Using Fock Operator Methods....Pages 63-77
Third and Fourth Derivatives of the Hartree-Fock Energy: Formalism and Applications....Pages 79-93
Strategies of Gradient Evaluation for Dynamical Electron Correlation....Pages 95-107
MBPT Evaluation of Energy Derivatives Using Fock-Operator Methods....Pages 109-114
Calculation of Dipole Moments, Polarizabilities and Their Geometrical Derivatives....Pages 115-133
The Calculation of Dipole Moment and Polarizability Derivatives with SCF Wavefunctions....Pages 135-145
A Unified Treatment of Energy Derivatives and Non-Adiabatic Coupling Matrix Elements....Pages 147-155
Geometrical Derivatives of Frequency-Dependent Properties....Pages 157-166
Energy Derivatives and Symmetry....Pages 167-178
Techniques Used in Evaluating Orbital and Wavefunction Coefficients and Property Derivatives — eg The Evaluation of M(B)P(T)-2 Second Derivatives....Pages 179-191
The Evaluation of the Wave Function Response Contributions to the Geometrical Derivatives of the Electronic Energy....Pages 193-206
Single Configuration SCF Second Derivatives on a Cray....Pages 207-214
Direct Methods in the Calculation of Analytical Derivatives of Energy Surfaces and Molecular Properties....Pages 215-227
Walking on MCSCF Potential Energy Surfaces: Application to H 2 O 2 and NH 3 ....Pages 229-241
The Location and Characterization of Stationary Points on Molecular Potential Energy Surfaces....Pages 243-251
Newton Based Optimization Procedures for Searching Potential Energy Surfaces....Pages 253-264
Electric Dipole and Electronic Transition Moment Functions in Molecular Spectroscopy....Pages 265-278
Relationship Between Raman Intensities and Derivatives of the Dipole Polarizability....Pages 279-288
Chemical Applications of Energy Derivatives: Frequency Shifts as a Probe of Molecular Structure in Weak Complexes....Pages 289-302
Chemical Applications of Energy Derivatives: Are Second Derivatives Enough?....Pages 303-316
On the Graphical Display of Molecular Electrostatic Force-Fields and Gradients of the Electron Density....Pages 317-332
Back Matter....Pages 333-341