[adf-list] Adflist Digest,第5卷,问题4

Erik van Lenthe. vanlenthe在scm.com.
2014年4月2日10:39:41 Cest

Dear Rojisha V.C,

As you can read in the documentation
http://www.tofoba.com/Doc/Doc2013/ADF/ADFUsersGuide/metatagNOCV.html
only in the final calculation one has to use SYMMETRY NOSYM.
In the fragment calculation you could use SYMMETRY D(LIN), for example, 
which might give you the opportunity
with the keyword OCCUPATIONS to define an electron configuration that 
you want, see
www.scm.com/Doc/Doc2013/ADF/ADFUsersGuide/page54.html

Note that one can also send such questions to support at scm.com

Best regards,
Erik

You wrote:
>
> If the composition is completely random in the case were degenerate 
> orbitals are present, how can we perform an EDA-NOCV with our desired 
> occupation for the atomic fragment. Is there any way to avoid this 
> type of problem? Actually I cant reproduce the results i got once.
>
>



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