Titlebook: Methods of Electronic Structure Theory; Henry F. Schaefer Book 1977 Springer Science+Business Media New York 1977 Atom.Configuration Inter

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The Equations of Motion Method: An Approach to the Dynamical Properties of Atoms and Molecules,nge of spectroscopic experiments one is primarily concerned with just dynamical properties. These dynamical properties include excitation energies and oscillator strengths in optical spectroscopy, the dynamic or frequency-dependent polarizability in light scattering studies, photoionization cross se

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A New Method for Determining Configuration Interaction Wave Functions for the Electronic States of d configuration interaction (CI), uses expansion techniques for correcting the SCF wave function .., . The correction functions, or configurations, .. are usually linear combinations of Slater determinants.

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,: A General Computer Program for Ab Initio Calculations,The .. system of computer programs was written to make quantitative wave mechanical descriptions of molecules. These programs employ a Gaussian basis set to compute determinantal electronic wave functions and corresponding derived properties. The computations are made in an . style which includes all electrons and computes all integrals.

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Configuration Expansion by Means of Pseudonatural Orbitals,The configuration interaction (CI) method as a general approach to solving the many-electron Schr?dinger equation to—in principle—any desired accuracy, has been described in this volume by Shavitt. We refer to that chapter for all basic concepts of the CI method and an outline of its merits and its computational problems.

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