[molpro-user] complete basis set limit for different atoms

Kirk Peterson kipeters at wsu.edu
Thu Sep 2 16:09:03 BST 2010

When doing CBS extrapolations it's always best to keep things as consistent on each atom as possible.  In particular what would be
the value of X you would use in your extrapolation formula if you use different quality sets on each atom?  Another option in your case
would be to optimize a 6Z set for Mg, but simply doing a Q5 extrapolation is certainly the easiest option.



On Sep 2, 2010, at 4:12 AM, ERSIN YURTSEVER wrote:

> I am trying to do some complete basis set calculations for MgHe type molecules where d-aug-ccpvXZ type basis set goes to X=6 for He but x=5 for Mg. 
> Is it possible to use different sequences to extrapolation for different atoms?
> thanks  
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