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

Berkay Sütay sutay at itu.edu.tr
Thu Mar 1 09:57:39 GMT 2012

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  

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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