The number of electrons shared in covalent bonds has been calculated with plane-waves basis-set and compared to other localized representations. See:
http://rd.springer.com/article/10.1007/s00214-011-0955-3 At least one other group doing the same work is mentioned there. But this measure has nothing to do with strength. HTH Giovanni La Penna (CNR, Italy) 2012/11/26 <yukihiro_okuno at fujifilm.co.jp> > Dear PWSCF users and developers. > > I'm now investigating some materials, and I want to > > know the "bond order" (or Bond Overlap Population) or COHP > > (like http://www.cohp.de/) between the atoms in the crystal. > > I know that in the plane wave calculation , it is difficult to define the > bond overlap > > or bond strength. But are there some criteria to know the strength of the > covalency, > > or the properties of the bond like "ionic" or "covalency" by plane wave > method ? > > > Sincerely, > > Yukihiro Okuno. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121126/2dbf914a/attachment.html
