[molpro-user] a basis set appropriate for iodine containing system
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
Quantum Mechanics & Nuclear Chemistry
34469 Maslak, Istanbul
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