[molpro-user] CASSCF oscillator strengths

[Kirk Peterson]

Hi Tanja,

the CASSCF code (multi) outputs the transition dipole matrix elements  
by default in a state-averaged calculation and it's then easy to  
calculate the oscillator strengths
from these:

f = (2/3)(dE)(R)^2

where dE is the energy difference between the states in hartrees and R  
is the dipole transition moment also in a.u.

best wishes,

Kirk

On Oct 14, 2008, at 10:53 AM, Tanja van Mourik wrote:

> Hi Molpro users,
>
> My student would like to calculate oscillator strengths with CASSCF,  
> but cannot
> find any information how to do this. Can someone give me some hints?  
> Is it
> possible at all to do this with Molpro?
>
> Best wishes,
>
> Tanja
> -- 
>  =================================================================
>   Tanja van Mourik
>   Senior Lecturer in Chemistry
>   School of Chemistry, University of St. Andrews
>   North Haugh, St. Andrews, Fife KY16 9ST, Scotland (UK)
>
>   email: tanja.vanmourik at st-andrews.ac.uk
>   web:   http://chemistry.st-and.ac.uk/staffmember.php?id=tvm
>
>   The University of St Andrews is a charity registered
>   in Scotland: No SC013532
>   =================================================================
>
>
>
>
>
> ------------------------------------------------------------------
> University of St Andrews Webmail: https://webmail.st-andrews.ac.uk
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user