[CP2K:3846] Re: Printing MO eigenvalues

[Peter Tentscher]

Dear Matt,

thanks for that hint.
Maybe I should explain what I'm after in the end, so that
someone may or may not add useful information.
I want to evaluate the shift in SOMO energy of an organic
radical cation molecule when adding water molecules around
it, in analogy to what Hunt&Sprik did in ChemPhysChem
2005, 6, 1805 � 1808 (DOI: 10.1002/cphc.200500006)
for closed shell inorganic ions.
I need self-interaction correction because otherwise, the
spin density will significantly "spill out" of the organic when
adding water. SIC works fine with ROKS (with &OT). Whenever
I try to use &SIC with UKS, I get <S^2> > 1 and an integrated
spin density of 4 or so, and the resulting spin density is not
physically meaningful. (These values are close to the ideal
ones when not using SIC).
You are right that the eigenvalues may not be properly
defined for ROKS. I hope this is a systematic problem that
wouldn't matter in my case, as I'm interested in the change
of the eigenvalue rather than the eigenvalue itself.

 From what I've tried so far, it seems that &SIC is not
compatible with &DIAGONALIZATION, as SCF energies just
oscillate and do not converge to what I get with an equivalent
&OT calculation (no matter if ROKS or UKS).
So I'm somewhat stuck on if it's possible to get what I want.

I'll be grateful for any type of suggestion on this matter.

Best,

Peter


On 05/25/2012 10:46 AM, Matt W wrote:
> Hi,
>
> I think ROKS should work with diagonalization as well as OT. There's a 
> short thread "ROKS error" where Matthias implies that at least high 
> spin should be working. Whether the eigenvalues of the orbitals are 
> really properly defined I don't know.
>
> Removing &OT and adding an &DIAGONALIZATION section I get energies and 
> occupations printed from &MO
>
> Cheers,
>
> Matt
>