Abstract
The convergence of the polarization consistent family of basis sets to the MP2 complete basis set (CBS) limit has been examined for the dissociation energies of five weakly bound clusters: (HF)2, (HF)3, (H2O)2, (H2O)3, and (C2H2)2. MP2 results obtained with two series of polarization consistent basis sets and the analogous series of Dunning's correlation consistent basis sets are compared to the CBS limits obtained with the explicitly correlated MP2-R12 method. Although the polarization consistent basis sets do converge systematically to the CBS limit, the correlation consistent basis sets with diffuse functions on nonhydrogen atoms (i.e., cc-pVXZ for H and aug-cc-pVXZ otherwise) consistently produced the smallest errors. Counterpoise corrections for basis set superposition error did not improve the performance of either the polarization or correlation consistent basis sets. © 2008 Wiley Periodicals, Inc.
Recommended Citation
A. M. Elsohly and G. S. Tschumper, "Comparison of Polarization Consistent and Correlation Consistent Basis Sets for Noncovalent Interactions," International Journal of Quantum Chemistry, vol. 109, no. 1, pp. 91 - 96, Wiley, Jan 2009.
The definitive version is available at https://doi.org/10.1002/qua.21876
Department(s)
Chemistry
Publication Status
Full Access
Keywords and Phrases
Complete basis set limit; Correlation consistent basis sets; Hydrogen bonding; Noncovalent interactions; Polarization consistent basis sets
International Standard Serial Number (ISSN)
1097-461X; 0020-7608
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2024 Wiley, All rights reserved.
Publication Date
12 Jan 2009
