Chemistry Letters
Online ISSN : 1348-0715
Print ISSN : 0366-7022
ISSN-L : 0366-7022
Volume 35, Issue 3
Displaying 1-47 of 47 articles from this issue
Highlight Review
  • Shusuke Yamanaka, Kazuto Nakata, Toshikazu Takada, Koichi Kusakabe, Je ...
    2006 Volume 35 Issue 3 Pages 242-247
    Published: 2006
    Released on J-STAGE: January 28, 2006
    We review a recently developed ab initio multireference (MR)-density functional theory (DFT) approach based on the partially interacting reference systems. Instead of Kohn–Sham equations, we introduce the auxiliary CI equation with the effective DFT potential field. For practice, we classify electrons of the target system into valence electrons and other electrons. The former plays the quantum resonating feature of electronic structure of molecular species, while the latter affects the electronic properties via the effective correlation potential for the former electrons. The theoretical devices in our MR-DFT are introduced to avoid the double counting problem for any combination of a wavefunction and a correlation functional. Some numerical examples are presented.