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      CCSDTQ optimized geometry of water dimer

      Lane, Joseph R.
      DOI
       10.1021/ct300832f
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      Citation
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      Lane, J. R. (2013). CCSDTQ optimized geometry of water dimer. Journal of Chemical Theory and Computation, 9(1), 316-323.
      Permanent Research Commons link: https://hdl.handle.net/10289/7098
      Abstract
      The equilibrium geometry of the lowest energy structure of water dimer [(H₂O)₂] has been investigated using coupled cluster theory. A hierarchy of conventional coupled cluster methods is utilized up to singles doubles triples and quadruples excitations (CCSDTQ). The geometry of (H₂O)₂ is also optimized using the explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)-F12b] method. Overall, we find that the effect of including excitations beyond CCSD(T) is smaller than inclusion of core-valence correlation and comparable to scalar-relativistic and adiabatic effects.
      Date
      2013
      Type
      Journal Article
      Publisher
      American Chemical Society
      Collections
      • Science and Engineering Papers [3122]
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