Energies of MCSCF natural orbitals

Philippe Halvick halvick at lpcm.u-bordeaux.fr
Wed Jan 23 16:49:24 GMT 2002

             Dear Molpro users
   If a print of the orbitals is requested after a casscf, then the natural
   orbitals are printed, along with the fractional occupation numbers and 
   with orbital energies. As we all know, natural orbitals come from the
   diagonalisation of the 1-electron density matrix, and then, there
   is no energy associated. So here is my question: does anyone know what 
   is the procedure used in molpro to calculate the natural orbital energies? 

    Thank you,

  Philippe Halvick                   Laboratoire de Physico-Chimie Moleculaire
  Tel: 05 56 84 83 77                    Universite Bordeaux I - CNRS UMR 5803
  Fax: 05 56 84 66 45                             33405 TALENCE CEDEX - FRANCE
  E-mail: halvick at lpcm.u-bordeaux.fr             http://www.lpcm.u-bordeaux.fr

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