Accurate computational thermochemistry from explicitly correlated coupled-cluster theory
Identifieur interne : 000F78 ( Main/Exploration ); précédent : 000F77; suivant : 000F79Accurate computational thermochemistry from explicitly correlated coupled-cluster theory
Auteurs : Wim Klopper [Allemagne, États-Unis] ; Rafał A. Bachorz [Allemagne] ; Christof H Ttig [Allemagne] ; David P. Tew [Royaume-Uni]Source :
- Theoretical Chemistry Accounts [ 1432-881X ] ; 2010-08-01.
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Abstract
Abstract: Explicitly correlated coupled-cluster theory has developed into a valuable computational tool for the calculation of electronic energies close to the limit of a complete basis set of atomic orbitals. In particular at the level of coupled-cluster theory with single and double excitations (CCSD), the space of double excitations is quickly extended towards a complete basis when Slater-type geminals are added to the wave function expansion. The purpose of the present article is to demonstrate the accuracy and efficiency that can be obtained in computational thermochemistry by a CCSD model that uses such Slater-type geminals. This model is denoted as CCSD(F12), where the acronym F12 highlights the fact that the Slater-type geminals are functions f(r 12) of the interelectronic distances r 12 in the system. The performance of explicitly correlated CCSD(F12) coupled-cluster theory is demonstrated by computing the atomization energies of 73 molecules (containing H, C, N, O, and F) with an estimated root-mean-square deviation from the values compiled in the Active Thermochemical Tables of σ = 0.10 kJ/mol per valence electron. To reach this accuracy, not only the frozen-core CCSD basis-set limit but also high-order excitations (connected triple and quadruple excitations), core–valence correlation effects, anharmonic vibrational zero-point energies, and scalar and spin–orbit relativistic effects must be taken into account.
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DOI: 10.1007/s00214-010-0733-7
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In particular at the level of coupled-cluster theory with single and double excitations (CCSD), the space of double excitations is quickly extended towards a complete basis when Slater-type geminals are added to the wave function expansion. The purpose of the present article is to demonstrate the accuracy and efficiency that can be obtained in computational thermochemistry by a CCSD model that uses such Slater-type geminals. This model is denoted as CCSD(F12), where the acronym F12 highlights the fact that the Slater-type geminals are functions f(r 12) of the interelectronic distances r 12 in the system. The performance of explicitly correlated CCSD(F12) coupled-cluster theory is demonstrated by computing the atomization energies of 73 molecules (containing H, C, N, O, and F) with an estimated root-mean-square deviation from the values compiled in the Active Thermochemical Tables of σ = 0.10 kJ/mol per valence electron. 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