| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5381438 | Chemical Physics Letters | 2013 | 4 Pages |
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.
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Physical and Theoretical Chemistry
Authors
Krishnan Raghavachari, Gary W. Trucks, John A. Pople, Martin Head-Gordon,