[Wien] how to construct the .inorb file for two orbital in one
atom.
Peter Blaha
pblaha at zeus.theochem.tuwien.ac.at
Fri Mar 25 08:59:51 CET 2005
> for one orbital of one atom, it 's easy to handle, but how to do if for two
> orbitals of one atom.
> what is the format?
It is NOT supported. Why would you use it ? Usually there is no case where
this makes sense, thus we did not implement this.
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
More information about the Wien
mailing list