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Geometrical derivatives of energy surfaces and molecular properties

Author: Poul Jørgensen; Jack Simons; North Atlantic Treaty Organization. Scientific Affairs Division.
Publisher: Dordrecht ; Boston : D. Reidel ; Hingham, MA, U.S.A. : Sold and distributed in the U.S.A. and Canada by Kluwer Academic Publishers, ©1986.
Series: NATO ASI series., Series C,, Mathematical and physical sciences ;, no. 166.
Edition/Format:   Print book : Conference publication : EnglishView all editions and formats
Summary:

Proceedings of the NATO Advanced Research Workshop, Sandbjerg, Denmark, August 1-4, 1985

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Genre/Form: Conference papers and proceedings
Congresses
Additional Physical Format: Online version:
NATO Advanced Research Workshop on Geometrical Derivatives of Energy Surfaces and Molecular Properties (1985 : Sandbjerg, Denmark).
Geometrical derivatives of energy surfaces and molecular properties.
Dordrecht ; Boston : D. Reidel ; Hingham, MA, U.S.A. : Sold and distributed in the U.S.A. and Canada by Kluwer Academic Publishers, ©1986
(OCoLC)592450687
Online version:
NATO Advanced Research Workshop on Geometrical Derivatives of Energy Surfaces and Molecular Properties (1985 : Sandbjerg, Denmark).
Geometrical derivatives of energy surfaces and molecular properties.
Dordrecht ; Boston : D. Reidel ; Hingham, MA, U.S.A. : Sold and distributed in the U.S.A. and Canada by Kluwer Academic Publishers, ©1986
(OCoLC)624470644
Material Type: Conference publication, Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Poul Jørgensen; Jack Simons; North Atlantic Treaty Organization. Scientific Affairs Division.
ISBN: 9027721769 9789027721761
OCLC Number: 12971224
Notes: "Proceedings of the NATO Advanced Research Workshop on Geometrical Derivatives of Energy Surfaces and Molecular Properties, Sandbjerg, Denmark, August 1-4, 1985"--Title page verso.
"Published in cooperation with NATO Scientific Affairs Division."
Description: ix, 341 pages : illustrations ; 25 cm.
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: 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.
Series Title: NATO ASI series., Series C,, Mathematical and physical sciences ;, no. 166.
Responsibility: edited by Poul Jørgensen and Jack Simons.

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