[DFTB-Plus-User] A question

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Nov 23 08:42:41 CET 2011

On 11/22/2011 11:45 PM, Robyn.Shi at csiro.au wrote:
> An urgent question. What is the maximal angular momentum for oxygen? Does oxygen have to use "d"? 

 No. Oxygen is "p".

  Unfortunately due to historic reasons, the maximal angular momentum
has to be set in the user input, although this is NOT a user definiable
parameter. In the description of every homonuclear SK-file (see XML-part
at the end) you find the information about the maximal angular momentum
to use. I am going to change the SK-format soon, so that all
non-adjustible parameters will reside in there. But as long as it is not
the case, you must look in the documentation.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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