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Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme

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Abstract

Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid methods have become very popular schemes to incorporate environmental effects in the calculation of molecular properties, when it is mandatory to have both a quantum description of electrons to compute these properties and an atomistic description of the environment. However, even Density Functional Theory/MM schemes may become timecosting when a large part of the system should be treated at the QM level or when plenty of single point energy calculations are intended to be done. We report a new implementation, within the deMonNano code, of a hybrid QM/MM scheme combining the density functional based tight binding with class 1 force fields. Two types of additive couplings can be chosen, namely the mechanical coupling, consisting of a Lennard-Jones potential and the electrostatic coupling, in which the MM part of the system is also polarizing the region described at the QM level. As first test-case application, the harmonic infrared spectra of simple molecules in the gas phase and in water clusters are computed and compared to those obtained at the DFT/MM level. Binding energies are also compared. Similar trends are obtained with the two levels of calculations and the main differences are discussed.

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Notes

  1. The present version of the code corresponding to this work can be downloaded from deMonNano website (10.12.2021) and corresponds to git hash commit f3707842dd69b9629954a55a28693189d572f425.

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Acknowledgements

The authors acknowledge the ANR agency (Project ANR-19-CE29-0011-02 RUBI) for financial support and the supercomputing facilities of CALMIP for generous allocation of computer resources (Project P0059 and P18009).

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Authors and Affiliations

  1. Laboratoire de Chimie et Physique Quantique (LCPQ/IRSAMC), CNRS, UMR5626, Université de Toulouse (UPS), 118 Route de Narbonne, 31062, Toulouse, France

    Maysa Yusef Buey & Mathias Rapacioli

  2. CNRS, ICGM, Université Montpellier, ENSCM, Montpellier, France

    Tzonka Mineva

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  1. Maysa Yusef Buey
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  2. Tzonka Mineva
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  3. Mathias Rapacioli
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Correspondence to Tzonka Mineva or Mathias Rapacioli.

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Published as part of the special collection of articles “20th deMon Developers Workshop”.

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Yusef Buey, M., Mineva, T. & Rapacioli, M. Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme. Theor Chem Acc 141, 16 (2022). https://doi.org/10.1007/s00214-022-02878-6

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