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

zh vale... at
Tue Mar 2 16:17:50 UTC 2010

In my test calculations, I also found another problem:
If the keyword "ADDED_MOS" in the section &SCF is set as 0 or 1, the
LUMO and LUMO+1 orbitals of C6H6 molecule obtained with cp2k will be
similar to those obtained with other codes.

In the log file, there are two values printed out for the LUMO-HOMO

The first value of LUMO-HOMO gap is printed out due to the following
      &END MO
This one is reasonable. That is why I say that the unoccupied
molecular orbitals are already obtained before calling "make_lumo()".

The second value of LUMO-gap is printed out due to the following
         NHOMO  3
         NLUMO  10
         WRITE_CUBE .TRUE.
While the second one is quite larger than the first one.

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