Hello, Is it possible to compute in MOLPRO the expectation value of the hamiltonian between two arbitrary states? What I'd like to do is to find two electronic states of a molecule (|1>,|2>) (with MCSCF) then add a point charge to the molecule and compute the matrix elements of the new hamiltonian between the previously defined states: <1|H'|1>,<1|H'|2>,<2|H'|2>, where H' includes the perturbation due to the point charge.
Many thanks in advance, 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
