[CP2K:6542] Re: MULTIPLICITY PROBLEM WITH POLYMETALLIC COMPLEXES

[Rizwan Nabi]

Thank you very much Marcella Iannuzzi for your kind reply.
Would you please tell as to how to fix any specific value of NEL in the BS
subsection. And how shall I know whether my metal is in +2 or +3 state,
since for same metal N and L values remain same, then I think NEL values
need to be different for different oxidation states. If it is so then
please help me to learn to set the values of NEL keyword in BS subsection
for different oxidation states say Fe(II) and Fe(III).

cheers!

On Fri, May 22, 2015 at 12:37 PM, Marcella Iannuzzi <marci... at gmail.com>
wrote:

> 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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