Bücher der Reihe Modern Theoretical Chemistry

a

Given N pages, (a) pose the problem, (b) present those aspects of the particular technique that clearly illustrate its internal workings, (c) apply the technique to the solution of several illustrative examples, and (d) write the chapter so that it will enable the reader to approach key citations to the literature intelligently.

a

Given N pages, (a) pose the problem, (b) present those aspects of the particular technique that cJearly illustrate its internal workings, (c) apply the technique to the solUlion of several illustrative examples, and (d) write the chapter so that it will enable the reader to approach key citations to the literature intelligently.

The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment.

, without recourse to experimental data. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Introduction . . . . . . . . . . . . . . . . 1 1. Slater Functions and the Hydrogen Moleeule 1 1. Gaussian Functions and the Hydrogen Atom 3 2. Valence States of the First Row Atoms 6 7 2.

, without recourse to experimental data. Introduction . . . . . . . . . . . . . . . . . . . Equilibrium Geometries by Hartree-Fock Theory 2 2. Restricted and Unrestricted Hartree-Fock Theories 2 2. Basis Sets for Hartree-Fock Studies . . . . . Hartree-Fock Structures for Small Molecules . Equilibrium Geometries with Correlation . .