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,
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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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