Abstract
The basis set superposition effect (BSSE) is a simple concept, and its validity is almost universally accepted. So is the counterpoise method to correct for it. The idea is that the basis set is biased toward the dimer because each monomer in the dimer can "use" the basis functions on the other monomer, which it cannot in a simple monomer calculation. This hypothesis can only be tested if basis set free benchmark numbers are available for monomers and dimer. We are testing the hypothesis on a few systems (in this paper Be
Original language | English |
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Pages (from-to) | 252-267 |
Journal | Journal of Chemical Theory and Computation |
Issue number | 10 |
DOIs | |
Publication status | Published - 2014 |