Local and nonlocal spin density functional calculations of the correlation energy of atoms in molecules
Abstract
Local (including selfcorrelation corrections) and nonlocal correlation energy functionals are used to calculate the correlation energy of atoms and diatomic molecules. The reliability of five schemes is tested for both correlation and dissociation energies. Recently developed spinpolarized correlation energy functionals incorporating gradient corrections are found to be generally superior for the properties examined. The theory of atoms in molecules is used to aid in the discussion of the trends in correlation and dissociation energies.
 Publication:

Journal of Physics B Atomic Molecular Physics
 Pub Date:
 August 1987
 DOI:
 10.1088/00223700/20/15/011
 Bibcode:
 1987JPhB...20.3599C
 Keywords:

 Atomic Energy Levels;
 Diatomic Molecules;
 Particle Spin;
 Autocorrelation;
 Dissociation;
 Hartree Approximation;
 Atomic and Molecular Physics