In which orbital is an excess electron placed in charged system?

Fernan Saiz fsai... at gmail.com
Wed Oct 11 10:59:46 UTC 2017


Dear all,
I would like to know how CP2k models an excess electron placed in a neutral 
system with N electrons by writing CHARGE -1.0 in the section CP2K_INPUT / 
FORCE_EVAL / DFT. Is this excess electron placed in the LUMO N-orbital?

In addition, does cp2k correct the eigenvalues to the vacuum level? Or do 
they need to be corrected after the simulation is completed? Is there any 
reference?

Best regards,
 - Fernan Saiz, PhD
Department of chemistry
Imperial College London
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