[molpro-user] unrealistic calculation of iondine ECP?

[Gerald Knizia]

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. [...]

---
memory,50,m;

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

basis=aug-cc-pVDZ-PP
rhf
optg
---

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