Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

The Journal of Chemical Physics
Anders S ChristensenQiang Cui

Abstract

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clust...Continue Reading

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Citations

May 12, 2016·PeerJ·Jimmy C KromannJan H Jensen
Jun 15, 2016·The Journal of Physical Chemistry. a·Maxim Tafipolsky
Oct 27, 2016·The Journal of Chemical Physics·Qiang Cui
Oct 27, 2016·The Journal of Chemical Physics·Max BoleiningerAndrew P Horsfield
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Jun 24, 2019·The Journal of Chemical Physics·Rafał PodeszwaHenryk A Witek
Nov 4, 2017·The Journal of Chemical Physics·Anders S ChristensenQiang Cui
Aug 6, 2020·The Journal of Chemical Physics·Shingo Ito, Qiang Cui
Jul 2, 2018·The Journal of Chemical Physics·Felix A FaberO Anatole von Lilienfeld
Feb 12, 2021·Scientific Data·Alexander G DonchevDavid E Shaw
Nov 22, 2020·The Journal of Chemical Physics·Anouar BenaliOlle Heinonen
Jun 26, 2021·Nature Communications·Yasmine S Al-HamdaniAlexandre Tkatchenko
Nov 7, 2020·Advances in Physics: X·Fernand SpiegelmanMathias Rapacioli
Dec 13, 2017·Journal of Chemical Theory and Computation·Van Quan VuongMarcus Elstner
Sep 28, 2017·Journal of Chemical Theory and Computation·Jan Řezáč
Aug 3, 2019·The Journal of Physical Chemistry. a·Xiya LuQiang Cui
Nov 2, 2021·Journal of Chemical Theory and Computation·Bryant KimJingzhi Pu

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