Author/Authors :
Raghavachari، نويسنده , , Krishnan and Trucks، نويسنده , , Gary W. and Pople، نويسنده , , John A. and Head-Gordon، نويسنده , , Martin، نويسنده ,
Abstract :
Electron correlation theories such as configuration interaction (CI), coupled-cluster theory (CC), and quadratic configuration interaction (QCI) are assessed by means of a Møller–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.
