[CP2K-user] [CP2K:16418] Re: Spin density error

[RUPESH TIWARI]

Hi cp2k users,
                       I sent the wrong input. Here, I have attached the
correct input.

On Fri, 31 Dec 2021 at 16:11, RUPESH TIWARI <rupesh1995me at gmail.com> wrote:

> Dear cp2k users,
>                             I'm doing a single point calculation (ENERGY)
> of neutral terbium phthalocyanine molecule, [TbPc2]. The neutral [TbPc2]
> contains 6 unpaired electrons on Tb 4f (4f8) and one unpaired electron on
> the nitrogen atom of the phthalocyanine ring (which is directly attached to
> the Tb metal centre). Both unpaired centres interact parallel to each other
> (total multiplicity 8). But I'm not getting correct spin densities. All the
> spin densities are getting transferred to the Tb centre only (7.06). I have
> attached here the input and corresponding output file. Can anyone please
> suggest how to resolve this issue? Can we fix it by changing the NEL
> values? or What should the NEL values be for the Tb atom and N atom which
> consists of unpaired electrons.
>
>                                                  your 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
>


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

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