TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: barbatti on June 30, 2014, 02:51:45 PM

Title: Unit of transition moments
Post by: barbatti on June 30, 2014, 02:51:45 PM

In a ricc2 output like:

     +-----------+-----------------+-----------------+---------------------+
     | operator  |   left moment   |  right moment   | transition strength |
     +-----------+-----------------+-----------------+---------------------+
     | xdiplen   |     -0.02793474 |     -0.02793474 |       0.00078035    |
     | ydiplen   |      0.03220984 |      0.03220984 |       0.00103747    |
     | zdiplen   |      0.01523011 |      0.01523011 |       0.00023196    |
     | xdipvel   |     -0.00252650 |      0.00252650 |       0.00000638    |
     | ydipvel   |      0.00578001 |     -0.00578001 |       0.00003341    |
     | zdipvel   |      0.00559424 |     -0.00559424 |       0.00003130    |
     +-----------+-----------------+-----------------+---------------------+

What's the unit of transition moment?

Thanks,

Mario

Title: Re: Unit of transition moments
Post by: Christof on July 18, 2014, 03:46:33 PM

Hello,

I think it's atomic units, but you can easily check by calculating the oscillator strength form the transition moment and the excitation energy and compare with the one, that is given in the Output,

Best regards
Christof