matrix elements

Peter Knowles P.J.Knowles at
Tue Jul 2 08:23:26 BST 2002

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 
> [mailto:owner-molpro-user at] On Behalf Of 
> Luis Rodriguez
> Sent: 01 July 2002 18:26
> To: molpro-user at
> 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  Phone +44-121-414-7472  Fax
School of Chemical Sciences, University of Birmingham, Birmingham, B15

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