DOI: 10.1002/jcc.20788. Efficient bond function basis set for π‐π interaction energies

Efficient bond function basis set for π‐π interaction energies

10.1002/jcc.20788

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractSystematic study has been carried out to investigate the accuracy of mid‐bond functions in describing π‐π interactions in benzene dimer. Potential energy curves are calculated for the sandwich, T‐shaped, and parallel‐displaced configurations of benzene dimer by adding bond functions in MP2 (second‐order Møller–Plesset perturbation theory) calculations with a wide range of split‐valence and augmented, correlation‐consistent basis sizes. At MP2 level, the largest basis set used with a bond function (denoted aug‐cc‐pVDZf‐6s6p4d2f) differs by only ∼0.1 kcal/mol relative to the result obtained from the standard aug‐cc‐pVQZ basis calculation (without the bond function). The calculated potential energy curves from the bond function basis aug‐cc‐pVDZf‐6s6p4d2f and the larger standard basis aug‐cc‐pVTZ are in excellent agreement with each other for all three configurations. The number of bond function basis aug‐cc‐pVDZf‐6s6p4d2f is 526 compared to 828 of aug‐cc‐pVTZ and 1512 of aug‐cc‐pVQZ. Current study shows that bond functions can be effectively employed to give accurate description of π‐π interactions with the addition of only a minimal number of bond functions. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

Bibliography

Ding, Y., Mei, Y., Zhang, J. Z. H., & Tao, F. (2007). Efficient bond function basis set for ÏâÏ interaction energies. Journal of Computational Chemistry, 29(2), 275â279. Portico.

Authors 4

Yun Ding (first)
Ye Mei (additional)
John Z. H. Zhang (additional)
Fu‐Ming Tao (additional)

References 31 Referenced 22

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{'key': 'e_1_2_6_30_2', 'volume-title': 'Gaussian 03, Revision C.02', 'author': 'Frisch M. J.', 'year': '2004'} / Gaussian 03, Revision C.02 by Frisch M. J. (2004)
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Dates

Type	When
Created	18 years, 2 months ago (June 14, 2007, 12:40 a.m.)
Deposited	2 years ago (Aug. 19, 2023, 2:18 p.m.)
Indexed	9 months, 2 weeks ago (Nov. 19, 2024, 11:07 a.m.)
Issued	18 years, 2 months ago (June 13, 2007)
Published	18 years, 2 months ago (June 13, 2007)
Published Online	18 years, 2 months ago (June 13, 2007)
Published Print	17 years, 7 months ago (Jan. 30, 2008)

Funders 0

None

BibTeX

@article{Ding_2007, title={Efficient bond function basis set for π‐π interaction energies}, volume={29}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.20788}, DOI={10.1002/jcc.20788}, number={2}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Ding, Yun and Mei, Ye and Zhang, John Z. H. and Tao, Fu‐Ming}, year={2007}, month=jun, pages={275–279} }

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