[Wien] bad labeling for ISPLIT=-2?
Pavel Ondračka
pavel.ondracka at email.cz
Fri Dec 16 12:05:55 CET 2016
Dear Wien2k mailing list,
is it possible that the there are switched dxy and dx2y2 components for
ISPLIT=-2?
The case.qtl shows "tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3"
However when I use this to check the splitting of d orbitals in octahedral
crystal field I get actually the dx2y2 at low energy and dxy at high energy
(the dz2 and dxz+dyz are as expected).
Also the manual shows the ordering as "d-z2, d-x2y2, d-xy, (d-xz,d-yz)" so I
believe the ordering of the components as written in the case.qtl field is
wrong.
BTW this is with the 16 version.
Best regards
Pavel
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20161216/4b49f28e/attachment.html>
More information about the Wien
mailing list