[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,
Tamal
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