[DFTB-Plus-User] Waveplot

[Bálint Aradi]

On 10/18/2012 05:43 AM, R.Perez Garcia wrote:
> Dear all,
> Could you please tell me what is th difference between
> wp-1-1-706-abs2.cube and wp-1-1-706-real.cube?
> In the manual there is a clear explanation for the charge distribution
> part, but there is little info (in my opinion) for the molecular orbitals.
> I am using real.cube in order to plot MOs, but it would be nice to know
> what info can be get from the other.
> Thank you in advance, R

 -abs2 is the density (|psi|^2), -real is the real part (Re{psi}).
Latter you can use to spot sign differences, which could be helpful to
identify the character of an orbital or to try to order it to a certain
irreducible representation. Latter is impossible without knowing the sign.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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