Expectation values

Dave Moore dtmoore at rijnh.nl
Fri Oct 18 12:39:10 BST 2002


I cannot give you precise instructions how to carry out your particular
application (I have never done it), but feel fairly confident that it should
be possible using the MATROP facilities within MOLPRO.  These are described
in the last chapter (38 I think) of the User Manual.  There is a bit of a
learning curve involved, but I have found that in general, the MATROP
commands are pretty straightforward to use after a bit of "trial and error"
work.  Hope this helps,

Dave Moore
FOM Rijnhuizen
Edisonbaan 14
3439 MN, Nieuwegein
The Netherlands
+31+30 609-6826
FAX:   603-1204

-----Original Message-----
From: owner-molpro-user at molpro.bham.ac.uk
[mailto:owner-molpro-user at molpro.bham.ac.uk]On Behalf Of Shai Ronen
Sent: Friday, October 18, 2002 12:16 PM
To: molpro-user at molpro.net
Subject: Expectation values

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

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