Reprint of: A fifth-order perturbation comparison of electron correlation theories
| Autor: | John A. Pople, Krishnan Raghavachari, Gary W. Trucks, Martin Head-Gordon |
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| Rok vydání: | 2013 |
| Předmět: |
Physics
010304 chemical physics Electronic correlation General Physics and Astronomy Perturbation (astronomy) Quadratic configuration interaction Configuration interaction Physics and Astronomy(all) 010402 general chemistry 01 natural sciences 0104 chemical sciences Perturbation expansion Computational chemistry 0103 physical sciences Physics::Atomic and Molecular Clusters Physical and Theoretical Chemistry Mathematical physics |
| Zdroj: | Chemical Physics Letters. 589:37-40 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2013.08.064 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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