화학공학소재연구정보센터
Chemical Physics Letters, Vol.589, 37-40, 2013
A fifth-order perturbation comparison of electron correlation theories (Reprinted from Chemical Physics Letters)
Electron correlation theories such as configuration interaction (CI), coupled-cluster theory (CC), and quadratic configuration interaction (QCI) are assessed by means of a Moller-Plesset perturbation expansion of the correlation energy up to fifth order. The computational efficiencies and relative merits of the different techniques are outlined. A new augmented version of coupled-cluster theory, denoted as CCSD (T), is proposed to remedy some of the deficiencies of previous augmented coupled-cluster models. (C) 2013 Published by Elsevier B.V.