Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations

Andrew M. Teale, Ola B. Lutnæs, Trygve Helgaker, David J. Tozer, Jürgen Gauss
  • The Journal of Chemical Physics, January 2013, American Institute of Physics
  • DOI: 10.1063/1.4773016

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