A combining rule calculation of the ground state van der Waals potentials of the mercury rare-gas complexes

Sheng, Xiaowei; Li, P.; Tang, K. T.

doi:10.1063/1.3126779

Cited by 33 publications

(28 citation statements)

References 48 publications

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“…Thus, it is encouraging that CCSD͑T͒ calculations at the complete basis set limit essentially reproduce Aziz and TT binding curves for the rare-gas and mercury dimers, except at very short distances. 43,44 The differences between the two damping functions can be appreciated in Fig. 1 …”

Section: Damping Functionmentioning

confidence: 99%

Dispersion-corrected Møller–Plesset second-order perturbation theory

Tkatchenko

DiStasio

Head‐Gordon

et al. 2009

The Journal of Chemical Physics

265

165

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We show that the often unsatisfactory performance of Møller-Plesset second-order perturbation theory ͑MP2͒ for the dispersion interaction between closed-shell molecules can be rectified by adding a correction ⌬C n / R n , to its long-range behavior. The dispersion-corrected MP2 ͑MP2 + ⌬vdW͒ results are in excellent agreement with the quantum chemistry "gold standard" ͓coupled cluster theory with single, double and perturbative triple excitations, CCSD͑T͔͒ for a range of systems bounded by hydrogen bonding, electrostatics and dispersion forces. The MP2 + ⌬vdW method is only mildly dependent on the short-range damping function and consistently outperforms state-of-the-art dispersion-corrected density-functional theory.

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Section: Damping Functionmentioning

confidence: 99%

Dispersion-corrected Møller–Plesset second-order perturbation theory

Tkatchenko

DiStasio

Head‐Gordon

et al. 2009

The Journal of Chemical Physics

265

165

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“…Interatomic potentials based on this damping function yielded CCSD͑T͒ quality predictions for rare gas and mercury dimers. 7,55 This approach has also been leveraged for the accurate prediction of intermolecular dispersion energies within dispersion-corrected Møller-Plesset second-order perturbation theory. 56 The physical justification for the accuracy of the TT damping function for atoms other than hydrogen or rare gases is provided by the law of corresponding states.…”

Section: Damping At Short Distancesmentioning

confidence: 99%

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

Lilienfeld

Tkatchenko

2010

The Journal of Chemical Physics

209

190

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu The Journal of Chemical Physics 132, 154104154104 (2010) We present numerical estimates of the leading two-and three-body dispersion energy terms in van der Waals interactions for a broad variety of molecules and solids. The calculations are based on London and Axilrod-Teller-Muto expressions where the required interatomic dispersion energy coefficients, C 6 and C 9 , are computed "on the fly" from the electron density. Inter-and intramolecular energy contributions are obtained using the Tang-Toennies ͑TT͒ damping function for short interatomic distances. The TT range parameters are equally extracted on the fly from the electron density using their linear relationship to van der Waals radii. This relationship is empiricially determined for all the combinations of He-Xe rare gas dimers, as well as for the He and Ar trimers. The investigated systems include the S22 database of noncovalent interactions, Ar, benzene and ice crystals, bilayer graphene, C 60 dimer, a peptide ͑Ala 10 ͒, an intercalated drug-DNA model ͓ellipticine-d͑CG͒ 2 ͔, 42 DNA base pairs, a protein ͑DHFR, 2616 atoms͒, double stranded DNA ͑1905 atoms͒, and 12 molecular crystal polymorphs from crystal structure prediction blind test studies. The two-and three-body interatomic dispersion energies are found to contribute significantly to binding and cohesive energies, for bilayer graphene the latter reaches 50% of experimentally derived binding energy. These results suggest that interatomic three-body dispersion potentials should be accounted for in atomistic simulations when modeling bulky molecules or condensed phase systems.

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“…F(x) and x are, respectively, the damping function and argument for b ij,asym , that is the TT-damping factor associated with well-separated atoms i and j. b ij,asym is obtained from b ii,asym and b jj,asym according to the recommended combination rule [120,121].b ii,asym is estimated [122,123] by the square root of the atomic ionization energy ffiffiffi I i p taken from ref [124]. The atom in a molecule character is described by a cubic root scaling of the ratio between the free atom and the atomic volume in the molecule [125,126].…”

Section: Dispersion Correctionmentioning

confidence: 99%

Overcoming systematic DFT errors for hydrocarbon reaction energies

2010

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Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond separation reactions and poor general description of intramolecular dispersion in hydrocarbons (e.g., B3LYP, MAD = 14.1 kcal mol-1). More recent, but not readily availably functionals, along with efficient posteriori corrections, not only show considerable improvement in the energy description of hydrocarbons but also help identify the sources of error in traditional DFT. Interactions in branched alkanes and compact hydrocarbons are adequately mimicked by systems compressed below their typical van der Waals distances. At these distances, standard DFT exchange functionals are overly repulsive for non-bonded density overlaps, and significant improvement is offered by the long-range corrected exchange functionals (e.g., LC-BLYP0.33, MAD = 5.5 kcal mol-1). For those systems, the neglect of long-range dispersion is found to be a critical shortcoming, as well as ''overlap dispersion'', for which non-negligible amounts are captured by the correlation functional. Accounting for the missing dispersion interactions is of key importance. Accordingly, most noteworthy improvements over standard functionals are obtained by using non-local van der Waals density functionals (e.g., LC-S-VV09, MAD = 3.6 kcal mol-1 , rPW86-VV09, MAD = 5.8 kcal mol-1), a dispersion corrected double hybrid (B2PLYP-D, MAD = 2.5 kcal mol-1), or by the addition of an atom pairwise densitydependent dispersion correction to a standard functional (e.g., PBE-dDXDM, MAD = 0.8 kcal mol-1). To a lesser extent, the reduction of the delocalization error (e.g., MCY3, MAD = 6.3 kcal mol-1) or careful parameter fitting (e.g., M06-2X, MAD = 5.6 kcal mol-1) also lowers the errors.

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A combining rule calculation of the ground state van der Waals potentials of the mercury rare-gas complexes

Cited by 33 publications

References 48 publications

Dispersion-corrected Møller–Plesset second-order perturbation theory

Dispersion-corrected Møller–Plesset second-order perturbation theory

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

Overcoming systematic DFT errors for hydrocarbon reaction energies

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