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2013•Chemical Physics LettersOpen access

Reprint of: A fifth-order perturbation comparison of electron correlation theories

Krishnan Raghavachari, Gary W. Trucks, John Anthony Pople, Martin Head‐Gordon

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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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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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Available 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.

Key concepts: Coupled cluster, Electronic correlation, Perturbation theory (quantum mechanics), Quadratic equation, Statistical physics, Reprint, Correlation, Physics

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