matrix elements

[Peter Knowles]

Unfortunately, there is no facility in Molpro for computing matrix
elements between two states with different orbitals, so what you ask for
can't be done.


> -----Original Message-----
> From: owner-molpro-user at stchem.bham.ac.uk 
> [mailto:owner-molpro-user at stchem.bham.ac.uk] On Behalf Of 
> Luis Rodriguez
> Sent: 01 July 2002 18:26
> To: molpro-user at stchem.bham.ac.uk
> Subject: matrix elements
> 
> 
> Dear Molpro Users,
> 
> Can somebody tell me how I can compute the transition
> matrix elements between two states optimized individually
> in a CASSCF calculation?

--
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax
+44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15
2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/