Second‐order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self‐consistent field calculations

  • Jensen H
  • Jo/rgensen P
  • Ågren H
 et al. 
  • 25


    Mendeley users who have this article in their library.
  • 65


    Citations of this article.


It is shown that the magnitude of the natural orbital (NO) occupation numbers of second‐order Mo/ller–Plesset (MP2) perturbation theory can be used to select physically reasonable configuration spaces for ground state MCSCF calculations. When the MP2 NO’s are used as an initial guess for the orbitals, a second‐order Newton–Raphson MCSCF calculation is in the local region from the first iteration. Fast convergence is therefore ensured to a stationary point with orbitals of similar structure as the MP2 NO’s, thereby reducing significantly the risk of converging to undesired stationary points.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document


  • Hans Jo/rgen Aa. Jensen

  • Poul Jo/rgensen

  • Hans Ågren

  • Jeppe Olsen

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free