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    Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies
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    Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany
    *E-mail: [email protected]
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2013, 9, 12, 5381–5394
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    https://doi.org/10.1021/ct4008074
    Published November 18, 2013
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    Abstract

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    In this work we present a new partitioning scheme for the incremental approach in combination with the efficient (F12*) approximation for explicitly correlated coupled cluster (J. Chem. Phys.2010, 132, 231102). Furthermore we establish a black-box truncation scheme which provides chemical accuracy for the absolute energies of 81 molecules and 51 reaction energies. The errors in the absolute CCSD(T)/cc-pVTZ-F12 energies due to the local approximations are characterized by mean = −0.24 kJ/mol, σ = 0.49 kJ/mol, mae = 0.37 kJ/mol, rmsd = 0.54 kJ/mol, and range = 3.63 kJ/mol. For the reaction energies we find mean = 0.07 kJ/mol, σ = 0.49 kJ/mol, mae = 0.33 kJ/mol, rmsd = 0.49 kJ/mol, and range = 2.40 kJ/mol. On the basis of these findings it is evident that the incremental scheme provides highly accurate CCSD(T) energies of benchmark quality.

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    Reaction energies and the corresponding errors for all methods discussed in the text. Furthermore, the absolute energies of the incremental CCSD(T)(F12*) expansions. Finally, all coordinates of the molecular structures are included in atomic units. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cite this: J. Chem. Theory Comput. 2013, 9, 12, 5381–5394
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    https://doi.org/10.1021/ct4008074
    Published November 18, 2013
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