[CP2K-user] Weird orbitals from ROKS

Xiaoming Wang wxia... at gmail.com
Thu Feb 7 20:13:44 UTC 2019


I find that the molecular orbitals from ROKS calculations are sometimes 
very weird. 
For example, as in the attached Fig, for structure I, the red arrow site is 
to have s character for HOMO and p character for LUMO. This is true for the 
of UKS. But for ROKS, the plot is very weird. The HOMO and LUMO are similar 
with different orientations. However, for some structures, the ROKS 
orbitals are 
reasonable, as shown for Structure II in the right plot. According to my 
as long as the p orbital (or the bond connection) is along any of the 
cartesian axes, 
the MOs turn out to be reasonable for ROKS. Any explanations for that?

Xiaoming Wang
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