[ADF-LIST] Magnetic transition dipole moment

Fedor Goumans goumans at scm.com
Thu Oct 5 22:09:20 CEST 2017

Dear Wendu,

The quadrupole moments implemented by Bernadotte, Atikins & Jacob (for XAS & XES) will give the following results:

*             Total Oscillator Strengths (Dipole+Quadrupole)                 *
*                                                                            *
*                         For more information, see:                         *
*  S.Bernadotte, A.J.Atkins, Ch.R.Jacob, J.Chem.Phys. (137), 204106 (2012).  *

 X-ray Absorption Spectroscopy (XAS)
 All individual components to the origin independent oscillator strength
 f(mu) is the electric-dipole--electric-dipole oscillator strength 
   (calculated in the length representation)
 f(Q) is the electric-quadrupole--electric-quadrupole oscillator strength 
 f(m) is the magnetic-dipole--magnetic-dipole oscillator strength
 f(O-mu) is the electric-octupole--electric-dipole interference term 
 f(M-mu) is the magnetic-quadrupole--electric-dipole interference term 
   (all electric transition moments calculated in the velocity representation)
 f(tot) is the total oscillator strength (zeroth and second order combined) 

See the manual for how to set up Quadrupole moments:
https://www.scm.com/doc/ADF/Input/Excitation_energies.html#quadrupole-intensities-in-x-ray-spectroscopy <https://www.scm.com/doc/ADF/Input/Excitation_energies.html#quadrupole-intensities-in-x-ray-spectroscopy>

Is this what you are after?

Best wishes,

Dr. T. P. M. (Fedor) Goumans
Business Developer
Software for Chemistry & Materials
Vrije Universiteit, FEW, Theoretical Chemistry
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
T +31 20 598 7625

> On 4 Oct 2017, at 20:48, Wendu Ding <wendu.ding at northwestern.edu> wrote:
> Hello,
> I wonder if ADF can compute the magnetic transition dipole moment. Could someone help me with this?
> Thank you.
> Wendu
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