[molpro-user] unrealistic calculation of iondine ECP?

Gerald Knizia knizia at theochem.uni-stuttgart.de
Wed Apr 27 09:59:12 BST 2011

On Wednesday 27 April 2011 10:09, Jeong Sik Lim wrote:
> Recently, I tried to invoke aug-cc-pvtz-pp for iodine molecule. But
> calculated bond length (~2.15 angstrom) seems to be far from the known
> value of 2.7. I took the basis set from Petersen group's web page. I
> appreciate somebody to fix my input following. [...]


geometry={I; I2,I,r}
r = 2.6 ANG


This results in
 R=                   2.69843164 ANG
after five optimization steps.
Gerald Knizia

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