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Primary And Secondary Basis Set Superposition Error At The Scf And Mp2 Levels. H3n‐‐Li+ And H2o‐‐Li+, Zdzisław Latajka, Steve Scheiner
Primary And Secondary Basis Set Superposition Error At The Scf And Mp2 Levels. H3n‐‐Li+ And H2o‐‐Li+, Zdzisław Latajka, Steve Scheiner
Steve Scheiner
The primary basis set superposition error (BSSE) results from the artificial lowering of the energy of each subunit of a pair by the presence of ‘‘ghost orbitals’’ of its partner. In addition, these ghost orbitals perturb the one‐electron properties of the molecule, causing a change in the interaction energy, an effect known as secondary BSSE which is not corrected by the counterpoise procedure. The primary and secondary BSSE are calculated for the interactions of NH3 and H2O with Li+, using a variety of different basis sets. It is found that the 2° BSSE can be …