How to compute atom dipole moment?

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How to compute atom dipole moment?

Postby jugantaroy » Wed Jul 25, 2018 8:43 pm

Hi experts,

I want to compute dipole moment of one adsorbed atom on the surface of slab. The system having 252 atoms. Would you please let me know the what tags are needed to compute the dipole moments of specific atom.
Thanks a lot!
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Re: How to compute atom dipole moment?

Postby admin » Fri Jul 27, 2018 9:34 am

the dipole moment for a single atom cannot be calculated explicitely.
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Re: How to compute atom dipole moment?

Postby jugantaroy » Mon Jul 30, 2018 2:19 am

Dear admin, thank a lot for your reply. Would you please let me know other methods from which I can calculate dipole moment for any atom. I went through the forums but I din not get any solution.

I appreciate your help.

Regards,
JKR
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