Basis set superposition error in N-body clusters

Mierzwicki, Krzysztof; Latajka, Zdzisław

doi:10.1016/j.cplett.2003.09.038

Cited by 50 publications

(38 citation statements)

References 12 publications

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“…According to the SSFC counterpoise method detailed in the references, we evaluated the corrected total interaction energy ΔE int (CORR) (TOT) of the cluster, given by:

normalΔ {E_{int}}^{(italicCORR)} ((), TOT) = {E_{0}}^{normalΦ ({}, ABCDEF)} ((), TOT) - true \underset{i}{true\sum} {E_{0}}^{normalΦ ({}, ABCDEF)} ((), i) .

…”

Section: Predicted Vibrational Spectra Of Ag Complex In [Emi][tfsi]supporting

confidence: 91%

“…For the discussion of the DFT results, the calculated values of the interaction energy (ΔE int ) were corrected from the basis set superposition error using the site-site function counterpoise method (SSFC). [49][50][51][52][53] The vibrational analysis has been carried out from the calculated structures using the standard procedure based on the harmonic force field approximation implemented in the Gaussian program. The full assignment of the predicted spectra (calculated vibrational transitions, IR and Raman intensities) is provided in Tables S1-3 (Supporting Information).…”

Section: Calculation Detailsmentioning

confidence: 99%

“…According to the SSFC counterpoise method detailed in the references [50][51][52][53] , we evaluated the corrected total interaction energy ΔE int (CORR) (TOT) of the cluster, given by:…”

Section: Calculated Ag Complex Structure and Energymentioning

confidence: 99%

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Solvation of AgTFSI in 1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid investigated by vibrational spectroscopy and DFT calculations

Liu

Danten

Grondin

et al. 2015

J Raman Spectroscopy

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In this paper we investigate the solvation of silver bis(trifluoromethylsulfonyl)imide salt (AgTFSI) in 1‐ethyl‐3‐methylimidazolium TFSI [EMI][TFSI] ionic liquid by combining Raman and infrared (IR) spectroscopies with density functional theory (DFT) calculations. The IR and Raman spectra were measured in the 200–4000 cm−1 spectral region for AgTFSI/[EMI][TFSI] solutions with different concentrations ([AgTFSI] <0.2 mole fraction). The analysis of the spectra shows that the spectral features observed by dissolution of AgTFSI in [EMI][TFSI] solution originate from interactions between the Ag+ cation and the first neighboring TFSI anions to form relatively stable Ag complexes. The ‘gas phase’ interaction energy of a type [Ag(TFSI)3]2− complex was evaluated by DFT calculations and compared with other interionic interaction energy contributions. The predicted spectral signatures because of the [Ag(TFSI)3]2− complex were assessed in order to interpret the main IR and Raman spectral features observed. The formation of such complexes leads to the appearance of new interaction‐induced bands situated at 753 cm−1 in Raman and at 1015 and 1371 cm−1 in IR, respectively. These specific spectral signatures are associated with the ‘breathing’ mode and the S–N–S and S–O stretching modes of the TFSI anions engaged in the complex. Finally, all these findings are discussed in terms of interaction mechanisms enabling the electrodeposition characteristics of silver from AgTFSI/[EMI][TFSI] IL‐based electrolytic solutions. Copyright © 2015 John Wiley & Sons, Ltd.

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“…According to the SSFC counterpoise method detailed in the references, we evaluated the corrected total interaction energy ΔE int (CORR) (TOT) of the cluster, given by:

normalΔ {E_{int}}^{(italicCORR)} ((), TOT) = {E_{0}}^{normalΦ ({}, ABCDEF)} ((), TOT) - true \underset{i}{true\sum} {E_{0}}^{normalΦ ({}, ABCDEF)} ((), i) .

…”

Section: Predicted Vibrational Spectra Of Ag Complex In [Emi][tfsi]supporting

confidence: 91%

Section: Calculation Detailsmentioning

confidence: 99%

See 1 more Smart Citation

Solvation of AgTFSI in 1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid investigated by vibrational spectroscopy and DFT calculations

Liu

Danten

Grondin

et al. 2015

J Raman Spectroscopy

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show abstract

“…43 For the current work, however, the use of W1 theory, which involves an extrapolation to the complete basis set limit, should be sufficiently accurate that the inclusion of counterpoise corrections, despite their enormous cost, would give only a very small change in the calculated energies. For the DFT calculations, we have chosen to omit the counterpoise correction for several reasons: (i) one often finds that for small basis sets the counterpoise corrections are significant, and in the right direction, whereas for larger basis sets the corrections are often small and may not improve the accuracy of the calculation, [44][45][46][47] (ii) for clusters larger than the dimer, the definition of the counterpoise correction becomes ambiguous 48 and (iii) the magnitude of the counterpoise corrections is often smaller in DFT than it is in wavefunction theory. 49…”

Section: Methodsmentioning

confidence: 99%

Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters

Dahlke

Truhlar

2006

J. Phys. Chem. B

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Abstract:We have tested the ability of four commonly used density functionals (three of which are semilocal and one of which is nonlocal) to outperform accurate pairwise additive approximations in the prediction of binding energies for a series of water clusters ranging in size from dimer to pentamer. Comparison to results obtained with the Weizmann-1 (W1) level of wave function theory shows that while all density functionals are capable of outperforming the accurate pairwise data, the choice of basis set used is crucial to the performance of the method, and if a poor choice of basis set is made the errors obtained with density functional theory (DFT) can be larger than those obtained with the simple pairwise approximation. We have also compared the binding energies and many-body terms determined with DFT to those obtained with W1, and have found that all semilocal functionals have significant errors in the many-body components of the full interactions energy. Despite this limitation, however, we have found that, of the four functionals tested, PBE1W/MG3S is the most accurate for predicting the binding energies of the clusters.

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“…Application of basis set superposition error a͒ Author to whom correspondence should be addressed. Recently, Mierzwicki and Latjka 16 have proposed yet another modification of Boys-Bernardi scheme, enabling it to perform BSSE for N-body clusters. [12][13][14][15] White and Davidson 13 have performed the study on hydrogen bond in ice where the binding energy of the ice cluster is represented as a sum of two-body and three-body terms.…”

Section: Introductionmentioning

confidence: 99%

Many-body interaction analysis: Algorithm development and application to large molecular clusters

Kulkarni

Ganesh

Gadre

2004

The Journal of Chemical Physics

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A completely automated algorithm for performing many-body interaction energy analysis of clusters (MBAC) [M. J. Elrodt and R. J. Saykally, Chem. Rev. 94, 1975 (1994); S. S. Xantheas, J. Chem. Phys. 104, 8821 (1996)] at restricted Hartree-Fock (RHF)/MA Plesset 2nd order perturbation theory (MP2)/density functional theory (DFT) level of theory is reported. Use of superior guess density matrices (DM's) for smaller fragments generated from DM of the parent system and elimination of energetically insignificant higher-body combinations, leads to a more efficient performance (speed-up up to 2) compared to the conventional procedure. MBAC approach has been tested out on several large-sized weakly bound molecular clusters such as (H(2)O)(n), n=8, 12, 16, 20 and hydrated clusters of amides and aldehydes. The MBAC results indicate that the amides interact more strongly with water than aldehydes in these clusters. It also reconfirms minimization of the basis set superposition error for large cluster on using superior quality basis set. In case of larger weakly bound clusters, the contributions higher than four body are found to be repulsive in nature and smaller in magnitude. The reason for this may be attributed to the increased random orientations of the interacting molecules separated from each other by large distances.

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Basis set superposition error in N-body clusters

Cited by 50 publications

References 12 publications

Solvation of AgTFSI in 1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid investigated by vibrational spectroscopy and DFT calculations

Solvation of AgTFSI in 1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid investigated by vibrational spectroscopy and DFT calculations

Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters

Many-body interaction analysis: Algorithm development and application to large molecular clusters

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