The effect of basis set superposition error on the convergence of interaction energies |
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Authors: | Masao Masamura |
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Institution: | (1) Department of Preventive Dentistry, Okayama University Dental School, Shikata-cho 2-5-1, Okayama 700-8525, Japan e-mail: ep7@dent.okayama-u.ac.jp, JP |
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Abstract: | For the intermolecular interaction energies of ion-water clusters OH−(H2O)
n
(n=1,2), F−(H2O), Cl−(H2O), H3O+(H2O)
n
(n=1,2), and NH4
+(H2O)
n
(n=1,2)] calculated with correlation-consistent basis sets at MP2, MP4, QCISD(T), and CCSD(T) levels, the basis set superposition
error is nearly zero in the complete basis set (CBS) limit. That is, the counterpoise-uncorrected intermolecular interaction
energies are nearly equal to the counterpoise-corrected intermolecular interaction energies in the CBS limit. When the basis
set is smaller, the counterpoise-uncorrected intermolecular interaction energies are more reliable than the counterpoise-corrected
intermolecular interaction energies. The counterpoise-uncorrected intermolecular interaction energies evaluated using the
MP2/aug-cc-pVDZ level is reliable.
Received: 14 March 2001 / Accepted: 25 April 2001 / Published online: 9 August 2001 |
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Keywords: | : Basis set superposition error – Counterpoise – Intermolecular interaction energies – Ion-water clusters – Correlation-consistent basis sets |
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