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      Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

      Lane, Joseph R.; Kjaergaard, Henrik G.
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      Explicitly correlated.pdf
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      DOI
       10.1063/1.3159672
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      Lane, J. R. & Kjaergaard, H. G. (2009). Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes.The Journal of Chemical Physics, 131, 034307.
      Permanent Research Commons link: https://hdl.handle.net/10289/2857
      Abstract
      We have optimized the lowest energy structures and calculated interaction energies for the H2O–H2O, H2O–H2S, H2O–NH3, and H2O–PH3 dimers with the recently developed explicitly correlated CCSD(T)-F12 methods and the associated VXZ-F12 (where X=D,T,Q) basis sets. For a given cardinal number, we find that the results obtained with the CCSD(T)-F12 methods are much closer to the CCSD(T) complete basis set limit than the conventional CCSD(T) results. In general we find that CCSD(T)-F12 results obtained with the VTZ-F12 basis set are better than the conventional CCSD(T) results obtained with an aug-cc-pV5Z basis set. We also investigate two ways to reduce the effects of basis set superposition error with conventional CCSD(T), namely, the popular counterpoise correction and limiting diffuse basis functions to the heavy atoms only. We find that for a given cardinal number, these selectively augmented correlation consistent basis sets yield results that are closer to the complete basis set limit than the corresponding fully augmented basis sets. Furthermore, we find that the difference between standard and counterpoise corrected interaction energies and intermolecular distances is reduced with the selectively augmented basis sets.
      Date
      2009
      Type
      Journal Article
      Publisher
      American Institute of Physics
      Rights
      This article has been published in the journal: The Journal of Chemical Physics. ©2009 American Institute of Physics.
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      • Science and Engineering Papers [3122]
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