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

flo fsch... at
Tue Mar 2 14:26:40 UTC 2010


at first, I agree, that there is something strange, as the HOMO-LUMO
gap is simply wrong. 0.007au will never be 12 eV, but as always,
without an input file, the it is almost impossible to reproduce the
problem and to solve it.

Related to your question i):
get_mo_set is only used to have access to the data and data structures
in the mo_set type. Nothing is computed there. The unoccupied orbitals
are indeed never computed before (for CP2K it is enough to know about
the occupied orbitals during SCF), that's why you need to compute them
when make_lumo() is called. The eigensolver is needed, as the orbitals
are the eigenvectors of the Kohn-Sham matrix.

Question ii):
see problem of missing input file


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