[DFTB-Plus-User] Spin constants of Mg and Zn atoms

[Bálint Aradi]

Dear Riyanto,

The spin constants for the elements you required are as follows:

# Zn
#        4s           4p         3d
   -0.01680291 -0.01680291  -0.00276453  # 4s
   -0.01680291 -0.01680291  -0.00276453  # 4p
   -0.00276453 -0.00276453  -0.01925088  # 3d

# Mg
#         3s       3p
    -0.01667028 -0.01667028  # 3s
    -0.01667028 -0.01667028  # 3p

Those are the shell resolved values. If you do not use ShellResolvedSpin 
(which probably you don't have to with the 3ob set), just use the 
homo/home value for each element: the W(4s,4s) value for Zn and the 
W(3s,3s) value for Mg.

Best regards,

Bálint


Ps. We are working of packaging all this stuff into the SK-files, so 
hopefully soon you won't have to enter those in the input.


On 20.01.22 10:08, RIYANTO WIDODO wrote:
> Dear DFTB+ experts,
> 
> I am a new user of DFTB+. For my final project, I want to apply DFTB 
> method for the oxidation reactions of some organic compounds that are 
> catalyzed by the Mg(II) and Zn(II) ions. For this purpose, I plan to use 
> the 3-ob parameter sets.
> 
> For some systems, I want to do spin polarized calculations 
> which require the spin constants of Mg and Zn atoms. I have tried to 
> search the values of their spin constants but so far I cannot find them 
> anywhere. I wonder whether somebody has the spin constants of Mg and Zn 
> and would not mind to share it.
> 
> Your help is highly appreciated.
> 
> Thank you,
> 
> Riyanto Widodo
> 
> Undergraduate Student
> Institut Teknologi Sumatera
> Indonesia
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/

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