Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)

Leopold Talirz leopold... at
Thu Jul 24 17:34:10 UTC 2014

Dear all,

since members from our group also fall into this 'trap' every once in a 
while, I am wondering whether the situation could be improved or if at 
least one could print out a drastic warning if one uses &MO_CUBES together 
with &ADDED_MOS..

Just to sum up the "state of the art": Let's say I have a system of 10 
occupied orbitals that I calculate with 5 ADDED_MOS.
Then, printing &MO_CUBES with NHOMO 2 and NLUMO 2 will print the cube files 
of orbitals number 9, 10 and 16, 17 (the cube files of the latter two will 
be incorrectly labeled with indices 11, 12).
I have no possibility to print the orbitals 11-15 unless I drop the 
ADDED_MOS keyword.

I think if the cube files were indexed correctly that would already help a 
lot (then, one would realize immediately that the orbitals 11-15 are 
Maybe it would also make sense to let NHOMO 2 print the orbitals 14,15 
instead of 9,10 ... 

What do you think?

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