[molpro-user] basis set for Co-based organometallic compound

Ben Shepler bcshepl at emory.edu
Wed Apr 11 00:32:52 BST 2007

Hi Olga,
LANL2DZ includes both a basis set and an effective core potential  
(ECP).  An ECP replaces the inner-most core electrons.  In the case  
of Co and the LANL2DZ ECP, the 10 inner-most electrons  (1s2s2p) are  
replaced which gives the Co atom an effective charge of 17.  So, the  
charge of 17 you are seeing in the molpro output is correct.

best wishes,

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