How to calculate the HOMO-LUMO gap in a QMMM simulation?
jts2t... at gmail.com
jts2t... at gmail.com
Tue Jul 11 12:17:01 UTC 2017
Dear researchers and developers,
I am a beginner in CP2K, and I major in computational mathematics. So the
concepts about chemistry are new to me. I want to know how to get the
HOMO-LUMO gap in a QMMM simulation. The setting in my input file is as
follows
&PRINT
&MO_CUBES
NHOMO -1
NLUMO -1
WRITE_CUBE F
&END MO_CUBES
which locates at the &DFT subsection.
But the results seems unreasonable, the result of 2-QM-atom is even larger
than the situation if I use full QM calculation. The whole system consists
of 48 atoms. But if I specify 12 atoms as QM-atom, the result is less than
the result of full QM calculation. So, is there any error in the setting ?
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