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The effect of basis set superposition error on the convergence of intermolecular interaction energies for deprotonated complexes
Author(s) -
Masamura Masao
Publication year - 2004
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20106
Subject(s) - counterpoise , basis set , chemistry , deprotonation , intermolecular force , hydrogen bond , interaction energy , computational chemistry , crystallography , molecule , ion , density functional theory , organic chemistry
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. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1771–1778, 2004