MULTIPLICITY PROBLEM WITH POLYMETALLIC COMPLEXES

[Marcella Iannuzzi]

Dear Rizwan,

you should define a different KIND for each ion with different spin state 
and use the BS input for each KIND accordingly. 
Have a look in 

cp2k/tests/QS/regtest-bs/cu2cl6_m1_clp6cud9.inp

cp2k/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp

Kind regards,
Marcella


On Friday, May 22, 2015 at 8:43:35 AM UTC+2, Rizwan Nabi wrote:
>
> Hi Dear cp2k users
>
> I am trying to find out the single point energy of a poly-nuclear complex 
> (complex with many same or different metal ions) in which my complex is 
> having only one kind of metal ions but with different oxidation states. Now 
> I am confused as to how to define different spins and multiplicities of 
> various metal ions individually in the input structure. Moreover I tried BS 
> subsection in FORCE_EVAL but still it is not clear as to how to define +2, 
> +3,,,,, oxidation state of a certain metal. Could anyone please help me out 
> to fix this issue.
>
> Looking forward for your kind response. 
>
>
>
> regards! 
> Rizwan
>
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