[CPMD-list] &BASIS PSEUDO AO format for Pt(18e)

Eung-Gun Kim eunggun.kim at chemistry.gatech.edu
Wed Mar 30 18:10:24 CEST 2005


Dear List Subscribers,

I am trying to project wavefunctions onto the pseudo AOs of platinum.  When an
element has more than one 's' function as in my 18e pseudo (5s5p5d6s), what
would be a proper way to specify them in the &BASIS section?  I tried the
following and a couple of other variations but was not in luck:

   &BASIS
     PSEUDO AO 4
     0 1 2 0
   &END

Thanks very much for reading.

EG Kim



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