Molecular Electron Densities and Density Functional Theory

Russell, J. Boyd

Publication year:

1997

Publication place:

Donostia-San Sebastián

ISSN:

1137-4411

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Summary

Recent progresses in the calculation of electronic properties by means of density ; functional methods will be reviewed. Particular attention will be paid to the comparison of the electron densities of small molecules calculated by use of various exchange and correlation functionals with the results of quadratic configuration interaction method. The prospects for the development and parametrization of new functionals for use in density functional methods from high-level ab initio electron densities will be summarized.