Density functional theory with London dispersion corrections

Grimme, Stefan

doi:10.1002/wcms.30

Cited by 2,286 publications

(1,990 citation statements)

References 120 publications

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“…The basis set superposition error [5] was not corrected in the clusters since previous studies have shown that the basis set superposition error has little impact on the rotational barriers [2] while the computational cost is significant. All the calculations in the clusters were performed at the B3LYP/6-31G(d) level with the Grimme's D3BJ empirical correction for the London dispersion [19,20].…”

Section: Electronic Structure Calculationsmentioning

confidence: 99%

Monitoring a simple hydrolysis process in an organic solid by observing methyl group rotation

Beckmann

Bohen

Ford

et al. 2017

Solid State Nuclear Magnetic Resonance

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experiments allow us to observe the temperature dependence of the parameters that characterize methyl group rotation in both compounds and in mixtures of the two compounds. In the mixtures, both types of methyl groups (that is, molecules of 1 and 2) can be observed independently and simultaneously at low temperatures because the solid state 1 H spin-lattice relaxation is appropriately described by a double exponential. We have followed the conversion 1 → 2 over periods of two years. The solid state 1 H spin-lattice relaxation experiments in pure samples of 1 and 2 indicate that there is a distribution of NMR activation energies for methyl group rotation in 1 but not in 2 and we are able to explain this in terms of the particle sizes seen in the field emission scanning electron microscopy images.

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Section: Electronic Structure Calculationsmentioning

confidence: 99%

Monitoring a simple hydrolysis process in an organic solid by observing methyl group rotation

Beckmann

Bohen

Ford

et al. 2017

Solid State Nuclear Magnetic Resonance

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“…Nonetheless, besides more complex formalisms as adiabatic-connection fluctuation-dissipation theorem [81] or the random-phase approximation [82], practical schemes introduce semi-classically (at no extra cost) the missing dispersion energy (E DX ) into the computational treatment by means of a function like [83][84][85]:…”

Section: Extensions 231 Non-covalent Interactionsmentioning

confidence: 99%

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Sancho‐García

Adamo

2013

Phys. Chem. Chem. Phys.

109

108

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We review in this Perspective why and how double-hybrid density functionals have become new leading actors in the field of computational chemistry, thanks to the combination of an unprecedented accuracy together with large robustness and reliability. Similarly to their predecessors, the widely employed hybrid density functionals, they are rooted on the Adiabatic Connection Method from which they emerge in a natural way. We present recent achievements concerning applications to chemical systems of the most interest, and current extensions to deal with challenging issues such as non-covalent interactions and excitation energies. These promising methods, despite a slightly higher computational cost than other typical density-based models, are called to play a key role in the near future and can thus pave the way towards new discoveries or advances.2

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“…[6][7][8] Over the last years, much effort within the DFT framework has been made to develop approximations that allow the accurate treatment of dispersion forces between molecular entities. [9][10] Among the most modern approaches, the atom-pairwise dispersion-corrected DFT approach, developed by Grimme et al, known in its current version as DFT-D3, is a manner of dealing with NCIs with a reasonable compromise between computational cost and accuracy. [11][12][13][14] A less popular but seamless and general approach known as van der Waals Density Functional Theory (vdW-DFT) has recently received a great deal of attention due to its low degree of empiricism.…”

Section: Introductionmentioning

confidence: 99%

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

Calbo

Ortı́

Sancho‐García

et al. 2015

J. Chem. Theory Comput.

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In this work, we present a thorough assessment of the performance of some representative double-hybrid density functionals (revPBE0-DH-NL and B2PLYP-NL), as well as their parent hybrid and GGA counterparts, in combination with the most modern version of the nonlocal (NL) van der Waals correction to describe very large weakly-interacting molecular systems dominated by noncovalent interactions. Prior to the assessment, an accurate and homogenous set of reference interaction energies were computed for the supramolecular complexes constituting the L7 and SL12 data sets by using the novel, precise, and efficient DLPNO-CCSD(T) method at the complete basis set limit (CBS). The correction of the basis set superposition error and the inclusion of the deformation energies (especially for the S12L set) have been determining for obtaining precise DLPNO-CCSD(T)/CBS interaction energies. Among the density functionals 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 This is a previous version of the article published in Journal of Chemical Theory and Computation. 2015, 11(3): 932-939. doi:10.1021/acs.jctc.5b00002 2 evaluated, the double-hybrid revPBE0-DH-NL and B2PLYP-NL with the three-body dispersion correction provide remarkably accurate association energies very close to the chemical accuracy.Overall, the nonlocal van der Waals approach combined with proper density functionals can be seen as an accurate and affordable computational tool for the modeling of large weakly-bonded supramolecular systems.

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Density functional theory with London dispersion corrections

Cited by 2,286 publications

References 120 publications

Monitoring a simple hydrolysis process in an organic solid by observing methyl group rotation

Monitoring a simple hydrolysis process in an organic solid by observing methyl group rotation

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

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