[molpro-user] Basis Set Confusion

Frank Uhlig che05civ at studserv.uni-leipzig.de
Fri Oct 23 19:46:42 BST 2009

Dear Molpro-Users,

I have a question concerning the by Molpro provided Dunning aug-cc-pV5Z
basis sets for aluminum and chlorine (Molpro Version 2008). While trying
to perform CBS evaluations for AlCl3 I found that there is a difference
concerning the contraction of the first three s functions. While in the
Molpro basis set library 20 of 21 primitives get contracted to
respectively one s-function the by the EMSL provided basis sets show for
the same functions only 16/21 contracted primitives. The contraction
coefficients of each primitive contracted in both cases are the same.
Thus I am wondering what lead to this difference and would appreciate
any further information.

Best regards,

Frank Uhlig

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