NEL values

[Elham M.Goliaei]

  Dear all,

  

  I am trying to set up inputs for Co(2+) (4s0 3d7) system with two different configurations of high spin (11, 11, 1, 1, 1) and low spin (11, 11, 11, 1, 0).

Can you guide me how to set NEL values in &ALPHA and &BETA subsections? 

Best Regards,

Elham

[Krack Matthias (PSI)]

Hi Elham

 

You may try for the Co(2+) high-spin:

 

&BS

 &ALPHA

  N    4  3

  L    0  2

  NEL -2  3

  &END ALPHA

  &BETA

   N    4  3

   L    0  2

   NEL -2 -3

  &END BETA

&END BS

 

and for the low-spin:

 

&BS

 &ALPHA

  N    4  3

  L    0  2

  NEL -2  1

  &END ALPHA

  &BETA

   N    4  3

   L    0  2

   NEL -2 -1

  &END BETA

&END BS

 

HTH

 

Matthias

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[alejandro martinez]

hello Matthias

can you help me configure the Cu (2+) and Cu (3+)

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[Jiapeng Liu]

Hi Matthias,

Thanks for your reply. I am wondering if there is a mistake. In both spin configurations, the NEL value of 4s orbital is -2 for both ALPHA and BETA. Is this correct as only 2 electrons are there in 4s orbital? Also, I am not very clear on how to configure the 3d orbital to satisfy the high-spin or low -spin state. Can you give me some explanation? Thanks very much.

Regards,

Jiapeng

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[Krack Matthias (PSI)]

Hi Jiapeng

 

Slide 22 and 23 of that presentation from a recent CP2K tutorial might help.

You have always to consider the total number electrons for an l number, then modify it by NEL electrons and divide by two which should result in the desired number of alpha or beta electrons for that l number.

 

HTH

 

Matthias

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[Elham M.Goliaei]

Thanks a lot.

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