Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations

Tsuzuki, Seiji; Uchimaru, Tadafumi; Matsumura, Kazunori; Mikami, Masato; Tanabe, K.

doi:10.1016/s0009-2614(00)00170-6

Cited by 224 publications

(232 citation statements)

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“…Because the scaling of MP4(T) is n 3 N 4 , the energy calculations with MP4(SDQ) are much faster than with MP4(SDTQ). While the MP4(SDQ) method can strongly underestimate attractive dispersion forces, 46,47 48,49 In this work, we will show that the MP4(SDQ) potential can offer great advantages over MP2 for systems dominated by dispersion forces.…”

Section: A Computational Detailsmentioning

confidence: 87%

Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)

Kalinowski

Gerber

Räsänen

et al. 2014

The Journal of Chemical Physics

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We study the environmental effect on molecules embedded in noble-gas (Ng) matrices. The experimental data on HXeCl and HKrCl in Ng matrices is enriched. As a result, the H−Xe stretching bands of HXeCl are now known in four Ng matrices (Ne, Ar, Kr, and Xe), and HKrCl is now known in Ar and Kr matrices. The order of the H−Xe stretching frequencies of HXeCl in different matrices is ν(Ne) < ν(Xe) < ν(Kr) < ν(Ar), which is a non-monotonous function of the dielectric constant, in contrast to the "classical" order observed for HCl: ν(Xe) < ν(Kr) < ν(Ar) < ν(Ne). The order of the H−Kr stretching frequencies of HKrCl is consistently ν(Kr) < ν(Ar). These matrix effects are analyzed theoretically by using a number of quantum chemical methods. The calculations on these molecules (HCl, HXeCl, and HKrCl) embedded in single Ng layer cages lead to very satisfactory results with respect to the relative matrix shifts in the case of the MP4(SDQ) method whereas the B3LYP-D and MP2 methods fail to fully reproduce these experimental results. The obtained order of frequencies is discussed in terms of the size available for the Ng hydrides in the cages, probably leading to different stresses on the embedded molecule. Taking into account vibrational anharmonicity produces a good agreement of the MP4(SDQ) frequencies of HCl and HXeCl with the experimental values in different matrices. This work also highlights a number of open questions in the field.

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Section: A Computational Detailsmentioning

confidence: 87%

Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)

Kalinowski

Gerber

Räsänen

et al. 2014

The Journal of Chemical Physics

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“…However, we note that several papers have shown that MP4 can indeed provide accuracy greater than that given by MP2. Thus, using MP4, Tsuzuki et al [49] were able to obtain interaction energies for the benzene dimer close to those of the more rigorous and computationally expensive CCSD(T) method. Furthermore, Knaanie et al [50] were able to use a hybrid MP2/MP4 approach to obtain vibrational frequencies that were improved over those obtained from MP2 alone.…”

Section: Om P Ut At I Ona L M Eth Od Smentioning

confidence: 99%

The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules

Vincent

Silva

McDonagh

et al. 2017

Int J of Quantum Chemistry

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We examine, for the first time, the effects of higher orders of Møller-Plesset perturbation theory on the individual atoms within a molecule and the bonds between them, via the topological energy partitioning method of interacting quantum atoms. In real terms (i.e., not by absolute value) MP3 decreases the correlation energy of a bond, and MP4SDQ also decreases the energy of the atoms at either end of the bond. In addition, we investigated long-range through-space dispersive effects on a H 2 oligomer. Overall, MP3 is the largest correction to the correlation energy, and most of that energy is allocated to chemical bonds, reducing their values in actual terms. The MP4SDQ bond correlation correction, despite being relatively small, tends to have two effects: (i) for small or negative correlation energies MP4SDQ tends to decrease the bond correlation values even more, and (ii) for large (positive) bond correlation energies MP4SDQ tends to restore the bond correlation energies from the MP3 back toward the MP2 values. Furthermore, each individual part of a molecule or complex (atom or bond) has a specific convergence pattern for the MPn series: throughspace interactions converge at MP2 but bonds converge at MP3 level. The atomic correlation energy appears to head toward convergence at the MP4 level.glycine, interacting quantum atoms, MPn, QTAIM, quantum chemical topology | I N TR ODU C TI ONThe electron correlation problem is a well-studied field of research with many solutions as to how this residual post-Hartree-Fock energy can be obtained. While accurate and computationally efficient solutions serve the cause of making reliable chemical predictions of energy and geometry, they do not offer chemical insight. If one is interested in chemical insight originating from electron correlation energies then their atomic partitioning is a manifest starting point. An option amongst several possible partitioning methods is that of quantum chemical topology (QCT). [1][2][3][4][5] QCT introduces topological atoms, which are space-filling objects defined without parameters, a hallmark of minimality. Central to QCT are so-called separatrices, which are natural sharp boundaries occurring in a vector field. The vectors in this field are typically gradient vectors but not always. [6] These separatrices partition real space into subspaces; if they partition the electron density then the subspaces are the topological atoms.Very recently QCT has been used to partition the correlation energy of a system (i.e., molecule or molecular complex) such that the correlation energy of an atom or a bond was successfully obtained. [7][8][9][10] The approach that makes this partitioning possible, under the umbrella of QCT, is called interacting quantum atoms (IQA). [11] This topological "energy decomposition analysis" (EDA) does not suffer from the conceptual and numerical problems associated with older EDA schemes, [12,13] as recently reviewed. [14] IQA rigorously defines the primary energy contributions from which all chemical phenomena f...

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] These interactions play important role in crystal packing, biomolecular recognition processes, and various aspects of materials science. 1,2 Special importance has been given to benzene dimer because it can serve as a prototype for -interactions in aromatic systems.…”

Section: Department Of Chemistry Interdisciplinary Center Formentioning

confidence: 99%

“…22,23 Significant efforts have been carried out by theoreticians in understanding the strength and directionality of -interactions of the benzene dimer using rigorous quantum chemical calculations. [1][2][3][4][5][6][7][8][9][10][11] The stability of T-shaped versus parallel-displaced configurations of the benzene dimer has been a controversial issue of theoreticians for a long time. [4][5][6][7][8][10][11][12] The most accurate calculations have shown that these two structures are practically isoenergetic.…”

Section: Department Of Chemistry Interdisciplinary Center Formentioning

confidence: 99%

“…[1][2][3][4][5][6][7][8][9][10][11] The stability of T-shaped versus parallel-displaced configurations of the benzene dimer has been a controversial issue of theoreticians for a long time. [4][5][6][7][8][10][11][12] The most accurate calculations have shown that these two structures are practically isoenergetic. 1, [4][5][6] Nearly a decade ago, theoretical calculations predicted "improper blue shifting" H bond for the C -H¯interac-tions in the benzene dimer rather than "classical red shifting" H bond.…”

Section: Department Of Chemistry Interdisciplinary Center Formentioning

confidence: 99%

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In the pursuit of small “red shift” of C–H stretching vibrational frequency of C–H⋯π interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental results

Dinadayalane

Leszczyński

2009

The Journal of Chemical Physics

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For the bent T-shaped benzene dimer, the vibrational frequencies at the MP2/aug-cc-pVDZ level with counterpoise correction reproduce experimental results of the small “red shifts” of C–H stretching, while those without counterpoise correction yield considerable “blue shift.” Counterpoise correction also affects the C–H bond distances of C–H⋯π interactions as well as intermoiety distances.

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Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations

Cited by 224 publications

References 28 publications

Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)

Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)

The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules

In the pursuit of small “red shift” of C–H stretching vibrational frequency of C–H⋯π interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental results

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