[CP2K-user] [CP2K:19149] Open shell G0W0 HOMO-LUMO Gaps

TGT Goswa tgtgoswa at gmail.com
Fri Jul 28 07:25:36 UTC 2023

Dear members,

I am new to CP2K. I am trying to get the HOMO-LUMO (HL) gap of open-shell 
molecules with CP2K. More precisely the SOMO-SUMO gap. I noticed that mere 
change of the multiplicity value doesn't produce the said gap. It always 
reproduces the HL gap  of the corresponding singlet species. Any suggestion 
in this regard will be of great help.

Thanks in advance,


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