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Author:   Poul Jørgensen ,  Jack Simons
Publisher:   Springer
Imprint:   Kluwer Academic Publishers
Edition:   1986 ed.
Volume:   166
Dimensions:   Width: 15.50cm , Height: 2.00cm , Length: 23.50cm
Weight:   1.490kg
ISBN:  

9789027721761

ISBN 10:   9027721769
Pages:   342
Publication Date:   28 February 1986
Audience:   College/higher education ,  Professional and scholarly ,  Postgraduate, Research & Scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   In Print  
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Table of Contents

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: FrequencyShifts 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.

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