sronen at post.tau.ac.il
Fri Oct 18 11:15:45 BST 2002
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 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
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