Expectation values

[Shai Ronen]

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: sronen at post.tau.ac.il
School of Chemistry
Tel Aviv University      |   Fax: (972)-3-6405911
Tel Aviv 69978, Israel  |  Phone: (972)-3-6405910