potential energy of interaction using DFT !!

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Well, if you would have tried the BSSE calculation manually, you should have got the same answer as you get with the BSSE keyword, which would have validated your example input. So yes, the input file is correct. The BSSE keyword just simplifies the procedure. It even explicitly prints out the BSSE error/correction.

The convergence of this system, specifically the NH fragment, seems to be a bit problematic for NWChem, however, so depending on your starting guess you will get slightly different answers for the monomer energy with ghost atoms (I saw differences up to 6 microH). In principle, it should work, though.
Edited On 4:13:39 PM PST - Wed, Mar 4th 2015 by Mpjohans


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