The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies

Rasmussen, Troels; Wang, Yang Min; Kjærgaard, Thomas; Kristensen, Kasper

doi:10.1063/1.4950846

Cited by 6 publications

(1 citation statement)

References 81 publications

(116 reference statements)

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“…Alternative approaches, such as the chemical Hamiltonian approach , or the same number of optimized parameters, , have been much less used than the CP and are only defined for intermolecular fragments. A valence bond approach with restrictions on which basis functions are allowed to contribute to a given localized orbital can be used to estimate both inter- and intra-molecular BSSE, but this cannot account for possible charge transfer between fragments.…”

Section: Introductionmentioning

confidence: 99%

Quantifying Intramolecular Basis Set Superposition Errors

Pitteloud,

Wind,

Jensen

et al. 2023

J. Chem. Theory Comput.

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We show that medium-sized Gaussian basis sets lead to significant intramolecular basis set superposition errors at Hartree–Fock and density functional levels of theory, with artificial stabilization of compact over extended conformations for a 186 atom deca-peptide. Errors of ∼80 and ∼10 kJ/mol are observed, with polarized double zeta and polarized triple zeta quality basis sets, respectively. Two different procedures for taking the basis set superposition error into account are tested. While both reduce the error, it appears that polarized quadruple zeta basis sets are required to reduce the error below a few kJ/mol. Alternatively, the basis set superposition error can be eliminated using multiresolution methods based on Multiwavelets.

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Section: Introductionmentioning

confidence: 99%

Quantifying Intramolecular Basis Set Superposition Errors

Pitteloud,

Wind,

Jensen

et al. 2023

J. Chem. Theory Comput.

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The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

et al. 2021

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In this article we use MP2 and CCSD(T) calculations for the A24 and S66 data sets to explore how midbond functions can be used to generate cost effective counterpoise corrected supramolecular interaction energies of noncovalent complexes. We use the A24 data set to show that the primary role of midbond functions is not to approach the complete basis set limit, but rather to ensure a balanced description of the molecules and the interaction region (unrelated to the basis set superposition error). The need for balance is a consequence of using atom centered basis sets. In the complete basis set limit, the error will disappear, but reaching the complete basis set limit is not feasible beyond small systems. For S66 we investigate the need for increasing the number of midbond centers. Results show that adding a second midbond center increases the accuracy, but the effect is secondary to changing the atom centered basis set. Further, by comparing calculations using the 3s3p2d1f1g midbond set with using aug‐cc‐pVDZ and aug‐cc‐pVTZ as midbond sets, we see that the requirements for the midbond set to be effective, is not just that it contains diffuse functions, but also that high angular momentum functions are included. By comparing two approaches for placing midbond centers we show that results are not particularly sensitive to placement as long as the placement is reasonable.

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Basis set convergence of the binding energies of strongly hydrogen-bonded atmospheric clusters

Elm

Kristensen

2017

Phys. Chem. Chem. Phys.

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We investigate the basis set convergence of second order Møller Plesset perturbation theory for the binding energies of 11 strongly hydrogen-bonded clusters relevant to the atmosphere. The binding energies are calculated both as the uncorrected (UC) value, as well as by employing the counterpoise (CP) and the Same Number Of Optimized Parameters (SNOOP) correction schemes, with and without explicit correlation (F12). We find that the use of the F12 corrections is of utter importance for obtaining converged binding energies. Without F12 corrections at least a quadruple-ζ basis set is generally required to yield errors below 1 kcal mol compared to the complete basis set (CBS) limit. Using coupled cluster methods we obtain a best estimate of the CCSD(T) CBS limit of the binding energies of the considered clusters and compare it with approximate DLPNO-CCSD(T) and DFT methods. We identify a pragmatic approach, relying solely on a series of double-ζ basis set calculations, for obtaining results in remarkably good agreement with our CBS estimate.

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The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies

Cited by 6 publications

References 81 publications

Quantifying Intramolecular Basis Set Superposition Errors

Quantifying Intramolecular Basis Set Superposition Errors

The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Basis set convergence of the binding energies of strongly hydrogen-bonded atmospheric clusters

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