[CP2K-user] [CP2K:16395] NEL values for Tb atom

[RUPESH TIWARI]

Dear cp2k users,
                             I'm doing a single point calculation for
[TbPc2]*0* complex which consists of one unpaired electron on the Pc ring
(Phthalocyanine ring) and six unpaired electrons on the Tb atom. The total
spin of the Tb atom is parallel to the one unpaired electron of the Pc
ring. After doing a single point calculation, I find a total spin density
of 7 on the Tb atom and no unpaired electron on the Pc ring.  For the Tb
atom, I'm using the following setting of NEL value
[image: image.png]
Can anyone please suggest getting the correct spin density on the Tb atom
as well as the Pc ring? Any help will be highly appreciated.

Thanks and regards
Rupesh Kumar Tiwari
C/o: Prof. Gopalan Rajaraman
Senior Research Fellow (CSIR)
Department of Chemistry
IIT Bombay
Mumbai- 400076

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