dipole matrix element in Coulomb-meter (Cm)

[marmotte]

Dear Developers of ATK,

is it possible to extract or save the dipole matrix element(in Coulomb-meter(Cm)) ?

best regards

[Anders Blom]

See the end of http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.electrondifferencedensity.html

[marmotte]

This works fine ! Thank you Anders

[marmotte]

One more question about the unit of dipole moment matrix. With ATK, we have e*Bohr – is this electric charge in CGS times Hydrogen Bohr Radius in Angstroms?

Thank you !

[Anders Blom]

1 Bohr = 0.529177249 Angstrom and e is the electron charge

[marmotte]

Dear Anders and ATK team,

I need your help again. From these dipole matrix calculation I need to know this transition between what and what?  If the code does not give the symmetry but tells what the dipole is, for example : <Band1|Z|Band2> and <Band1|X|Band2>  ?  is it possible to know from which band ? I need to know for each relevand band.

[Anders Blom]

This is not a dipole moment for a particular transition, it's for the whole system. The quantity mostly makes sense for molecules.