Format

Send to

Choose Destination
See comment in PubMed Commons below
J Chem Phys. 2007 Jun 7;126(21):214104.

Evaluation of <S2> in density functional theory.

Author information

1
Department of Chemistry, Duke University, North Carolina 27708, USA.

Abstract

The evaluation of <S2> in density functional theory (DFT) is considered. Wang et al. [J. Chem. Phys. 102, 3477 (1995)] have derived an approximate, local density expression for <S2> and in the present study their formula is evaluated using densities from unrestricted Hartree-Fock (UHF) and a range of DFT exchange-correlation functionals. The results are compared with those obtained by evaluating the conventional UHF expression using the Kohn-Sham orbitals, which is appropriate for the noninteracting system. A generalized gradient approximation for <S2> is then proposed and investigated.

PMID:
17567187
DOI:
10.1063/1.2737773
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Institute of Physics
    Loading ...
    Support Center