[molpro-user] a basis set appropriate for iodine containing system

Grant Hill Grant.Hill at glasgow.ac.uk
Thu Mar 1 12:19:37 GMT 2012

Dear Berkay,

What doubts do you have about the basis? Is it failing to describe a property in some way?

As long as you can wait for the results (and are correlating core electrons), it sounds like a very good choice of basis.

Best regards,


On 1 Mar 2012, at 09:57, Berkay Sütay wrote:

> Dear MOLPRO users,
> i want to perform an ab initio calculation (incl. BSSE correction) for  
> iodine containing system (actually for the interaction of two simple  
> molecules one contains an iodine atom). I have choosed the basis for  
> iodine from the library "aug-cc-pwCV5Z-PP" but i have some doubts  
> about its performance. Can you please suggest any basis set for such a  
> calculation?
> Note: i do not want to use any LANL2DZ or ECP variant sets. I prefer  
> the correlation consistent basis sets, because i will also add some  
> Douglas-Kroll relativistic inquiry to my input.
> hope to hear good suggestions from you.
> Berkay Sütay, Res. Ass.
> Istanbul Technical University
> Chemistry Department
> Quantum Mechanics & Nuclear Chemistry
> 34469 Maslak, Istanbul
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> Molpro-user at molpro.net
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