Dear Sir,
I now want to use the postprocessing program writen by Dr. Postnikov. But it
need input the sphere radius of erery atom. How to decide it accurately for
each
element? Is it a emprical parameter?
Best regards,
C.H. Hu
> Mulliken populations are dependent on the basis set (see anoth
Thank you very much for your hints!
> Dear Marcos,
>
> It seems like a very nice idea, but doesn't PDOS depend strongly on the
> basis set, as well? I still think that the most reliable choice would be to
> work directly with the total spin density.
>
> 2007/4/23, Marcos Verissimo Alves <
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