[molpro-user] CASSCF oscillator strengths

[Evgeniy Gromov]

By default the transition dipole moments are calculated after
convergence of the CASSCF procedure (for S0->S1 they are <2.1|DMX|1.1> ,
<2.1|DMY|1.1>  and <2.1|DMZ|1.1>). The oscillator strength is:

f01=2/3*(E1-E0)*(|<2.1|DMX|1.1>|²+|<2.1|DMY|1.1>|²+|<2.1|DMZ|1.1>|²),

E1-E0 - excitation energy (in au); transition moments should be also in
au.

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


-- 
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Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de
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