Ab initio calculations on weakly bonded systems

Lenthe, Joop H. van; Dam, T. Van; Duijneveldt, F. B. van; Kroon-Batenburg, Loes M. J.

doi:10.1039/fs9841900125

Cited by 43 publications

(16 citation statements)

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“…The basis set for Ar is identical to basis I employed by van Lenthe et al [30] in SCF + dispersion calculations on Ar-HC1, except that in the present calculation the ffunctions have been omitted.…”

Section: The Scf Interaction Energiesmentioning

confidence: 99%

New anisotropic potential energy surfaces for N₂-Ne and N₂-Ar

et al. 1987

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New anisotropic potential energy surfaces of the Hartree-Fock plus damped dispersion (HFD) type have been obtained for the N2-Ne and N2-Ar interactions. The SCF energies utilized in constructing the short-range part of the interactions were computed at 20 points on each surface by using basis sets of double zeta plus polarization quality. Anisotropic C 6 and Cs dispersion coefficients, utilized in constructing the long-range part of the interaction, have been calculated with a recently obtained combining rule. Several procedures are introduced for estimating the anisotropic damping factors used in the description of the correlation energy contributions in the HFD model. The essential differences amongst the surfaces reported here arise from these estimates. Comparisons are made with other available anisotropic N2-Ne and N2-Ar surfaces. The predictive ability of all surfaces with respect to the temperature dependence of the interaction second virial coefficient, BI2(T ), has also been tested. For the N2-Ne system only the present HFD3 surface gives good agreement with the experimental interaction second virial coefficients over a wide temperature range. Similarly, for the Nz-Ar system the surface of Candori et al. [1983, Chem. Phys. Lett., 102, 412], which was partially determined using the second virial coefficient data, and the present HFD1 surface give good agreement with experimental virial data.

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Section: The Scf Interaction Energiesmentioning

confidence: 99%

New anisotropic potential energy surfaces for N₂-Ne and N₂-Ar

et al. 1987

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“…For nonsize-extensive approaches, such as MRCI, the application of the standard Boys-Bernardi counterpoise correction leads to meaningless results, even if standard size-consistency Davidson's corrections are considered. This aspect is discussed in detail in references [56][57][58][59][60][61][62].…”

Section: Methodsmentioning

confidence: 99%

An ab initio study of Xe–NO(X2II) and Xe–NO(A2Σ+) potential energy surfaces

Castro-Palacio

Ishii

Rubayo‐Soneira

et al. 2011

Procedia Computer Science

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The potential energy surfaces (PESs) of Xe-NO(X 2 ) and Xe-NO(A 2 + ) complexes have been obtained using highly accurate ab initio calculations. Analytical representations of these PESs were obtained using a Legendre polynomial interpolation. In the ground state, the surfaces A and A show two linear wells at short distances (4.0-4.5 Å) with energies between -67 and -135 cm -1 . The surface A , unlike that of A , presents a T-shape well at -85 cm -1 . To evaluate the influence of corrections for quadruple excitations on the topology of the Xe-NO(A 2 + ) PES, calculations were performed with and without considering corrections for quadruple excitations. Both surfaces present two linear wells between 4.9 and 6.8 Å but when considering corrections for quadruple excitations the wells are more than twice as deep (-64 and -40 cm -1 ) as when not considering these corrections (-25 and -20 cm -1 ).

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“…However, while the CP a) Electronic mail: kasperk@chem.au.dk approach has been used in numerous applications, its justification has also been debated extensively in the literature. [3][4][5][6][7][8][9][10][11][12][13][14][15][16] An alternative to the standard CP approach 2 is the socalled virtual CP (VCP) approach 3,4 where the virtual space in each of the monomer calculations has the same dimension as the virtual dimer space. Scaled CP corrections have also been used, [17][18][19] and the semi-empirical geometrical CP approach 20 has recently been suggested as a pragmatic approach to treat the BSSE for large molecular systems.…”

Section: Introductionmentioning

confidence: 99%

The same number of optimized parameters scheme for determining intermolecular interaction energies

Kristensen

Ettenhuber

Eriksen

et al. 2015

The Journal of Chemical Physics

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We propose the Same Number Of Optimized Parameters (SNOOP) scheme as an alternative to the counterpoise method for treating basis set superposition errors in calculations of intermolecular interaction energies. The key point of the SNOOP scheme is to enforce that the number of optimized wave function parameters for the noninteracting system is the same as for the interacting system. This ensures a delicate balance between the quality of the monomer and dimer finite basis set calculations. We compare the SNOOP scheme to the uncorrected and counterpoise schemes theoretically as well as numerically. Numerical results for second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster with single, double, and approximate triple excitations (CCSD(T)) show that the SNOOP scheme in general outperforms the uncorrected and counterpoise approaches. Furthermore, we show that SNOOP interaction energies calculated using a given basis set are of similar quality as those determined by basis set extrapolation of counterpoise-corrected results obtained at a similar computational cost.

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Ab initio calculations on weakly bonded systems

Cited by 43 publications

References 1 publication

New anisotropic potential energy surfaces for N₂-Ne and N₂-Ar

New anisotropic potential energy surfaces for N₂-Ne and N₂-Ar

An ab initio study of Xe–NO(X2II) and Xe–NO(A2Σ+) potential energy surfaces

The same number of optimized parameters scheme for determining intermolecular interaction energies

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Ab initio calculations on weakly bonded systems

Cited by 43 publications

References 1 publication

New anisotropic potential energy surfaces for N2-Ne and N2-Ar

New anisotropic potential energy surfaces for N2-Ne and N2-Ar

An ab initio study of Xe–NO(X2II) and Xe–NO(A2Σ+) potential energy surfaces

The same number of optimized parameters scheme for determining intermolecular interaction energies

Contact Info

Product

Resources

About

New anisotropic potential energy surfaces for N₂-Ne and N₂-Ar

New anisotropic potential energy surfaces for N₂-Ne and N₂-Ar