Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

Molnar, Laszlo Fusti; He, Xiao; Wang, Bing; Merz, Kenneth M.

doi:10.1063/1.3173809

Cited by 123Advanced Chemical Physics StudiesCrystallography and molecular interactionsAdvanced Physical and Chemical Molecular Interactions

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

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Molnar, Laszlo Fusti, He, Xiao, Wang, Bing, Merz, Kenneth M.·2009·The Journal of Chemical Physics

DOI 10.1063/1.3173809PMC PMC2738737

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Abstract

Accurate MP2 and CCSD(T) complete basis set (CBS) interaction energy curves (14 points for each curve) have been obtained for 20 of the dimers reported in the S22 set and analytical Morse curves have been fitted that can be used in developing updated density functional theory (DFT) and force field models. The magnitude and the effect of the basis set superposition error (BSSE) were carefully investigated. We found that going up to aug-cc-pVDZ and aug-cc-pVTZ basis sets is enough to obtain accurate CBS MP2 energies when BSSE corrected values are used but aug-cc-pVTZ and aug-cc-pVQZ basis sets are needed when the BSSE uncorrected total energies are used in CBS extrapolations. MP2 interaction energies with smaller basis sets such as 6-31G∗ are found to have very little dispersion energy and that the true source of dispersion attributed attractive interactions is almost entirely due to BSSE. MP2 and CCSD(T) CBS interaction energies are found to be very close to one another if aromatic systems are not involved. Comparative analyses have been performed with semiempirical and ab initio methods utilizing the moderate in size but affordable 6-31G∗ basis set both of which can be readily applied to macromolecular systems. The new M06-2X and M06-L DFT functionals were found to be more accurate than all methods tested herein. Interaction energy curves using the SG1 grid showed discontinuities for several of the dimer systems but this problem disappeared when finer DFT numerical grids were used.

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The largest two basis sets, 6-311++G(2d,2p) and aug-cc-pVTZ, appear to be near reasonable basis set convergence thresholds for the chosen density functionals.
“The largest two basis sets, 6-311++G(2d,2p) and aug-cc-pVTZ, appear to be near reasonable basis set convergence thresholds for the chosen density functionals (e.g., Molnar et al., 2009; Bryantsev et al., 2009; Suârez et al., 2011).”
From Theoretical constraints on the effects of added cations on clumped, oxygen, and carbon isotope signatures of dissolved inorganic carbon species and minerals (2020) · cites this paper as Molnar et al., 2009
The two largest basis sets, Dunning aug-cc-pVTZ and Pople 6-311++G(2d,2p), appear to be near reasonable basis set convergence thresholds for the chosen density functionals.
“The two largest basis sets, Dunning aug-cc-pVTZ and Pople 6311++G(2d,2p), appear to be near reasonable basis set convergence thresholds for the chosen density functionals (e.g., Molnar et al., 2009; Bryantsev et al., 2009; Suârez et al., 2011).”
From Theoretical constraints on the effects of added cations on clumped, oxygen, and carbon isotope signatures of dissolved inorganic carbon species and minerals (2020) · cites this paper as Molnar et al., 2009

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Authors: Molnar, L. F., He, X., Wang, B., & Merz, K. M.
Affiliations: University of Florida Department of Chemistry and the Quantum Theory Project, 2328 New Physics Building, P.O. Box 118435, , Gainesville, Florida 32611-8435, USA
University of Florida (US)
ORCID: He, Xiao
Wang, Bing
Merz, Kenneth M.
Venue: The Journal of Chemical Physics
Publisher: AIP Publishing
Published: 2009-08-10
Volume: 131
Issue: 6
Pages: 065102-065102
ISSN: 0021-9606 (ISSN-L)
1089-7690
DOI: 10.1063/1.3173809
PMC: PMC2738737
OpenAlex: W2000416127
Cited by: 123
References: 0
Citations by year: 2026: 8 · 2025: 16 · 2024: 10 · 2023: 4 · 2021: 1 · 2020: 3 · 2019: 8 · 2017: 3 · 2016: 5 · 2015: 3 · 2014: 6 · 2013: 11 · 2012: 15
FWCI: 8.37
Type: journal article
Language: en
Open access: green
www.ncbi.nlm.nih.gov
Locations: The Journal of Chemical Physics (publishedVersion)
Europe PMC (PubMed Central) (publishedVersion)
PubMed Central (publishedVersion)
PubMed (publishedVersion)
Funders: University of Florida
National Institute of General Medical Sciences (R01GM066859, GM 066859)
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Crystallography and molecular interactions
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords: intermolecular interactions, basis set superposition error, basis set extrapolation, dispersion energy, MP2, CCSD(T), M06-2X, M06-L, density functional accuracy, force field parameterization, 6-31G* basis set
MeSH terms: Computer Simulation, Peptides, Quantum Theory, Databases, Factual, Dimerization

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Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

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