Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

Sedlák, Róbert; Janowski, Tomasz; Pitoňák, Michal; Řezáč, Jan; Pulay, Péter; Hobza, Pavel

doi:10.1021/ct400036b

Cited by 316 publications

(433 citation statements)

References 88 publications

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“…291 The L7 set consists of larger organic complexes than those included in the S22 and S66 sets, but smaller than the supramolecular complexes in the S12L set. 292 The 3B-69 data set is of particular interest to the discussion here, as it benchmarks molecular three-body contributions to interactions energies. 293 An interesting approach was used by Faver et al, 294 who dissected a protein−ligand complex 1HSG into 21 smaller fragment dimers bound by noncovalent interactions.…”

Section: Benchmark Databasesmentioning

confidence: 99%

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

2017

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Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and influence the structure, stability, dynamics, and function of molecules and materials throughout chemistry, biology, physics, and materials science. These forces are quantum mechanical in origin and arise from electrostatic interactions between fluctuations in the electronic charge density. Here, we explore the conceptual and mathematical ingredients required for an exact treatment of vdW interactions, and present a systematic and unified framework for classifying the current first-principles vdW methods based on the adiabatic-connection fluctuation−dissipation (ACFD) theorem (namely the Rutgers−Chalmers vdW-DF, Vydrov−Van Voorhis (VV), exchange-hole dipole moment (XDM), Tkatchenko−Scheffler (TS), many-body dispersion (MBD), and random-phase approximation (RPA) approaches). Particular attention is paid to the intriguing nature of many-body vdW interactions, whose fundamental relevance has recently been highlighted in several landmark experiments. The performance of these models in predicting binding energetics as well as structural, electronic, and thermodynamic properties is connected with the theoretical concepts and provides a numerical summary of the state-of-the-art in the field. We conclude with a roadmap of the conceptual, methodological, practical, and numerical challenges that remain in obtaining a universally applicable and truly predictive vdW method for realistic molecular systems and materials.

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Section: Benchmark Databasesmentioning

confidence: 99%

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

2017

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“…Furthermore, the seminal works on the L7 19 correction, since large basis sets close to the CBS limit remain prohibitive due to the size of the supramolecular systems. In this work, the basis set convergence was analyzed in detail for the supramolecular complex C3GC, which can be considered as a representative example of the L7 and S12L test sets (Table S1).…”

Section: 23 Thementioning

confidence: 99%

“…The L7 set proposed by Sedlak et al 19 contains seven supramolecular complexes intentionally selected to be mostly dispersiondominated (aliphatic-aliphatic and π-π interactions) and their size ranges from 48 to 112 atoms.…”

Section: 23 Thementioning

confidence: 99%

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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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“…We used the pc-2-spd basis set for all calculations. The naming convention is the same as that used in Sedlak et al 63 . Figure 2.…”

Section: Articlementioning

confidence: 99%

Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model

Otero-de-la-Roza

Johnson

2015

J. Chem. Theory Comput.

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Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

Cited by 316 publications

References 88 publications

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

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

Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model

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