Molecular Orbital Cube Files for Charged System

flo fsch... at
Sat Aug 20 08:45:57 UTC 2011


I had a look in the source and the problem is, that in the loop where
the Lumos are printed, the starting index is not updated. For this
reason, the HOMO files get overwritten with LUMO's and the wrong
orbital index. Unfortunately I am away at the moment and can't commit
a fix for that. I will do it Wednesday. For the time being, the only
way to get the files is to compute HOMOs and LUMOs separately
(different project names) and adjust the index of the files afterwards
by hand.


On Aug 19, 7:56 pm, "Irene H." <hwyi... at> wrote:
> Dear All,
> Recently when I was trying to print the molecular orbitals of a charged
> system, by switching on the &FORCE_EVAL&DFT&PRINT&MO_CUBES section, I found
> that the orbitals were not printed properly. For instance, if I have a
> system with 23 electrons, 12 spin-up and 11 spin-down, the 11th orbital of
> the beta species would be taken as HOMO, rather than the 12th of the alpha
> species. And if I specify both NHOMO and NLUMO to 2, I got 7 cube files (3
> alpha and 4 beta) instead of 8. When I plot the orbitals, it looks like the
> actual HOMO (or SOMO, i.e. the 12th alpha) is missing, and the printed
> "PROJECT-WFN_00012_1-1_0.cube" is actually (or should be, by comparing with
> projected DOS) the 13th orbital of alpha species.
> My question is, is this a known problem that the orbitals of the charged/odd
> electrons system are not correctly printed? It seems that in such case, the
> HOMO and LUMO are not properly assigned and therefore the "NHOMO" and
> "NLUMO" keys might lead to errors. Is there any way to specify number of
> orbitals to be printed for spin up and down species separately, for LSDA
> calculations?
> Thank you,
> Weiyi

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