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Issue 16, 2007
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Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets

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Abstract

The explicitly-correlated coupled-cluster method CCSD(T)(R12) is extended to include F12 geminal basis functions that decay exponentially with the interelectronic distance and reproduce the form of the average Coulomb hole more accurately than linear-r12. Equations derived using the Ansatz 2 strong orthogonality projector are presented. The convergence of the correlation energy with orbital basis set for the new CCSD(T)(F12) method is studied and found to be rapid, 98% of the basis set limit correlation energy is typically recovered using triple-ζ orbital basis sets. The performance for reaction enthalpies is assessed via a test set of 15 reactions involving 23 molecules. The title statement is found to hold equally true for total and relative correlation energies.

Graphical abstract: Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets

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Publication details

The article was received on 27 Nov 2006, accepted on 22 Dec 2006 and first published on 21 Feb 2007


Article type: Paper
DOI: 10.1039/B617230J
Citation: Phys. Chem. Chem. Phys., 2007,9, 1921-1930
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    Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets

    D. P. Tew, W. Klopper, C. Neiss and C. Hättig, Phys. Chem. Chem. Phys., 2007, 9, 1921
    DOI: 10.1039/B617230J

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