The effect of basis set superposition error on the convergence of intermolecular interaction energies for deprotonated complexes.
The intermolecular interaction energies of the deprotonated hydrogen-bonded complexes F(-)(HF), F(-)(H(2)O), F(-)(NH(3)), Cl(-)(HF), SH(-)(HF), H(2)P(-)(HF), OH(-)(H(2)O), OH(-)(H(2)O)(2), OH(-)(NH(3)), Cl(-)(H(2)O), SH(-)(H(2)O), H(2)P(-)(H(2)O), Cl(-)(NH(3)), SH(-)(NH(3)), H(2)P(-)(NH(3)), Cl(-)(HCl), Cl(-)(H(2)S), Cl(-)(PH(3)), SH(-)(H(2)S), SH(-)(PH(3)), and H(2)P(-)(PH(3)) were calculated with correlation consistent basis sets at the MP2, MP4, QCISD(T), and CCSD(T) levels. When the basis set is smaller, the counterpoise-uncorrected intermolecular interaction energies are closer to the complete basis set limit than the counterpoise-corrected intermolecular interaction energies. The counterpoise-uncorrected intermolecular interaction energies obtained at the MP2/aug-cc-pVDZ level of theory are close to the interaction energies obtained at the extrapolated complete basis set limit in most of the complexes. Also, we investigate the accuracy of the other levels.
Masamura
Masao
M
Okayama University Graduate School of Medicine and Dentistry, Shikata-cho 2-5-1, Okayama 700-8525, Japan. tokin@mx3.tiki.ne.jp