The Feynman dispersion correction for MNDO extended to F, Cl, Br and I

Kriebel, Maximilian; Heßelmann, Andreas; Hennemann, Matthias; Clark, Timothy

doi:10.1007/s00894-019-4038-z

Cited by 3 publications

(7 citation statements)

References 43 publications

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“…4. The results are comparable to those reported in reference [1] (slightly worse than MNDO) but the excellent agreement found previously for C 60 -fullerene is no longer as good.…”

Section: Test Complexessupporting

confidence: 87%

“…4 of reference [1]. The performance is generally similar to that reported in reference [1] except that the energy profile for iodobenzene is considerably improved.…”

Section: Test Complexessupporting

confidence: 73%

“…The performance for the training set is marginally better than that reported in reference [1] with the exception of iodine compounds, which are slightly worse. The optimized parameters, however, have changed significantly, so that the correlation between the Feynman coefficient and the cube of the atomic polarizability reported in reference [1] is no longer as good. The detailed results are shown in the ESM.…”

Section: Parameterizationcontrasting

confidence: 54%

“…2 show comparisons of MP2, DFT-SAPT and MNDO-F complexation energies for these complexes. The values in parentheses are those given in reference [2] for a single r BJ value for H, C, N and O Complexation energies are given in kcal mol -1 and abbreviations are those uses in reference [1], Table 2 Fig. 2 A comparison of the MP2/ aug-cc-pVTZ, DFT-SAPT (CBS) and MNDO-F interaction energies for the π-π complexes of polyhalogenated benzenes with benzene…”

Section: Test Complexesmentioning

confidence: 99%

“…Our recent description of MNDO-F for the halogens [1] was affected by a small coding error that was introduced into the code after the original MNDO-F article [2] and resulted in small deviations from the correct result. As this error was also present during the parameterization, we now present the correct parameters and results.…”

Section: Introductionmentioning

confidence: 99%

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Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I

et al. 2019

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“…4. The results are comparable to those reported in reference [1] (slightly worse than MNDO) but the excellent agreement found previously for C 60 -fullerene is no longer as good.…”

Section: Test Complexessupporting

confidence: 87%

“…4 of reference [1]. The performance is generally similar to that reported in reference [1] except that the energy profile for iodobenzene is considerably improved.…”

Section: Test Complexessupporting

confidence: 73%

Section: Parameterizationcontrasting

confidence: 54%

Section: Test Complexesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I

et al. 2019

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EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics

2020

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Direct NDDO-based Born-Oppenheimer molecular dynamics (MD) have been implemented in the semiempirical molecular orbital program EMPIRE. Fully quantum mechanical MD simulations on unprecedented time and length scales are possible, since the calculation of self-consistent wavefunctions and gradients is performed in a massively parallel manner. MD simulations can be performed in the NVE and NVT ensembles, using either deterministic (Berendsen) or stochastic (Langevin) thermostats. Furthermore, dynamics for condensed-phase systems can be performed under periodic boundary conditions. We show three exemplary applications: the dynamics of molecular reorganization upon ionization, long timescale dynamics of an endohedral fullerene, and calculation of the vibrational spectrum of a nanoparticle consisting of more than eight hundred atoms.

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A specific MNDO parameterization for water

Hennemann

Clark

2023

The Journal of Chemical Physics

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MNDO has been parametrized specifically for water and its oligomers with the addition of polarization functions on both hydrogen and oxygen, Feynman dispersion and a slight modification of the treatment of the hydrogen nucleus. The results show that it is easily possible to obtain good geometries and energies for hydrogen-bonded water aggregates. Data from the BEGDB water-cluster database were used to parametrize the new Hamiltonian for water clusters from the dimer to the decamer using MP2/aug-cc-pVDZ optimized geometries and CCSD(T)/CBS oligomerization energies. Seventy five oligomerization and rearrangement energies derived from the parametrization data are reproduced with a root mean-square error (RMSE) of 0.79 kcal mol-1 and the geometries of 38 oligomers with an RMSE of 0.17 Å. Interestingly, the Feynman dispersion term adopts a role different to that intended and tunes the atomic polarizability. The implications of these results in terms of future dedicated NDDO Hamiltonians and those that use force-field like atom types are discussed.

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The Feynman dispersion correction for MNDO extended to F, Cl, Br and I

Cited by 3 publications

References 43 publications

Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I

Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I

EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics

A specific MNDO parameterization for water

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