Computational Theoretical Organic Chemistry Proceedings of the NATO Advanced Study Institute held at Menton, France, June 29-July 13, 1980

As a general rule any interdisciplinary subject and that includes Computational Theoretical Organic Chemistry (CTOC) incorporates people from the two overlaping areas. In this case the overlaping areas are Computational Theoretical Chemistry and Organic Chemistry. Since CTOC is a relatively young sc...

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Bibliographic Details
Other Authors: Csizmadia, Imre G. (Editor), Daudel, R. (Editor)
Format: eBook
Published: Dordrecht Springer Netherlands 1981, 1981
Edition:1st ed. 1981
Series:Nato Science Series C:, Mathematical and Physical Sciences
Online Access:
Collection: Springer Book Archives -2004 - Collection details see MPG.ReNa
Table of Contents:
  • Some Fundamentals of Computational Theoretical Chemistry
  • Gaussian Basis Sets
  • Single- and Multi-configuration Self Consistent Field Methods
  • Development of a Computational Strategy in Electronic Structure Calculations: Error Analysis in Configuration Interaction Treatments
  • The Configuration Interaction Method
  • Optimization and Analysis of Energy Hypersurfaces
  • Ab Initio Energy Derivatives Calculated Analytically
  • Analytic Energy Gradients for Open-Shell Restricted-Hartree-Fock, Limited Multi-configuration SCF, and Large Scale Configuration Interaction Wavefunctions
  • An Internal Invariant Reaction Pathway by the Acceleration Method
  • A Numerical Approach for Finding Stationary Points and for Computing Force Constant Matrices: The Experimental Designs in Local Analytical Surfaces. Application to the Vibrational and to the Thermodynamical Analysis
  • Quantitative Orbital Analysis of Structural Problems at the Ab-Initio SCF-MO Level
  • Perturbational Molecular Orbital Analysis
  • Structure and Properties of Free-Radicals. A Theoretical Contribution
  • Triplet Oxiranes: Application of Quantum Mechanical Methods to the Study of the Reactions of Triplet Isomeric Oxiranes
  • Rotational Barriers in Vinyl Compounds
  • Theoretical Asoects of Small Molecule Rydberg Photochemistry
  • Out-of-Plane Bending Coordinates for Tetraatomic Molecules
  • Theoretical Studies on Zeolite Composition and Loewenstein’s Rule
  • Solvent Effects — Excited State Dipole Moments
  • Computational Laboratory Projects
  • Index of Subject