to generate basis sets

lifj yon... at
Sun Dec 7 14:01:49 UTC 2008

Hi, every body!

       Since there are only limited basis sets for transition metals,
I need to generate some basis set by myself. So, If you know anything
about this, would you please share it and you experience with me? I
will very appreciate if you can provide some examples of the
generation of basis sets.

       Another question I have to consult is about the frequecy
calculation. When I did the vibrational analysis of  Au2 molecule, I
found two or three frequencies in the result file. For a linear
molecule, there should be 3n-5 vibrational frequencies, and as for
Au2, there should be 1 vibrational frequecies. So, I wandor if cp2k
also give the frequecies which not come from vibration, such as from

       Any word you say, will be helpful!

      Thank you  for your time!


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