Hello, How are these orbitals defined? My guess is that they are obtained by first obtaining the natural orbitald, then diagonalizing the fock operator separately in the occupied and unoccupied orbital subspaces, with some critical occupancy value to define 'occupied' and 'unoccupied' orbital. Is this correct? Also what is the meaning of the final occupancy of these orbitals? Since they are not natural orbitals the reduced one electron density matrix is not diagonal in this basis. Are the occupancy numbers the diagnoal elements of this (non-diagonal) matrix?
Many thanks, Shai Ronen Shai Ronen E-mail: [EMAIL PROTECTED] School of Chemistry Tel Aviv University | Fax: (972)-3-6405911 Tel Aviv 69978, Israel | Phone: (972)-3-6405910
