[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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