[molpro-user] the largest basis set for Iodine atom

Kirk Peterson kipeters at wsu.edu
Tue Jul 10 16:37:50 BST 2012

Using relativistic pseudopotentials, the largest would be  aug-cc-pwCV5Z-PP.   There are some large all-electron DK sets that are available, but not currently in the library. I could set you up with those.  The -PP sets are quite accurate though and the accompanying PP comes with a spin-orbit potential.


On Jul 10, 2012, at 1:53 AM, 周琳森 wrote:

> Dear all,
>          I want to calculate a  molecule containing Iodine atom, but I do not know the largest basis  set  for  Iodine atom in the Molpro 2010 package.
>  Your reply is greatly appreciated.
>  thanks!
> zhou ls
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