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There are three ways in MOLPROto take into account scalar relativistic effects:

  1. Use the Douglas-Kroll-Hess or eXact-2-Component (X2C) relativistic one-electron integrals.
  2. Compute a perturbational correction using the Cowan-Griffin operator (see section 6.13).
  3. Use relativistic effective core potentials (see section 12).

Subsections 2017-09-24