We are constructing the global potential energy surface for a triatomic system to study the A + BC -> AB + C type of reaction. We are using CBS limit to calculate the ab initio energies (using MOLPRO software). Should we also consider including BSSE correction with CBS energies to construct the accurate PES?
Wagner E Richter
Hello Ajay,
The magnitude of the BSSE is expected to get smaller as the basis set increases, and should be zero with a true complete basis set. If you are working next to this limit, even if by extrapolation, BSSE should not be that important, but computing it or not depends on the precision your work needs to achieve.
Regards,
Wagner
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