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Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules.

Tobias RisthausMarc SteinmetzStefan Grimme
Published in: J. Comput. Chem. (2014)
Keyphrases
  • implementation details
  • implementation issues
  • wide range
  • degrees of freedom
  • efficient implementation
  • special case
  • data sets
  • multiscale
  • higher order
  • hybrid learning