ArticleThe Journal of chemical physics2015
Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.
Article in The Journal of chemical physics, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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20 citing papers in PubMed.
- Accurate and Rapid Ranking of Protein-Ligand Binding Affinities Using Density Matrix Fragmentation and Physics-Informed Machine Learning Dispersion Potentials.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Article
- Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method.Journal of chemical theory and computation · 2023Article
- Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability.The Journal of chemical physics · 2023Article
- Modeling pyranose ring pucker in carbohydrates using machine learning and semi-empirical quantum chemical methods.Journal of computational chemistry · 2022Article
- Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability.Journal of chemical theory and computation · 2021Article
- Interactions between large molecules pose a puzzle for reference quantum mechanical methods.Nature communications · 2021Article
- Quantum chemical benchmark databases of gold-standard dimer interaction energies.Scientific data · 2021Article
- Multi-level free energy simulation with a staged transformation approach.The Journal of chemical physics · 2020Article
- Density-functional tight-binding: basic concepts and applications to molecules and clusters.Advances in physics: X · 2020Article
- Analysis of Density Functional Tight Binding with Natural Bonding Orbitals.The journal of physical chemistry. A · 2019Article
- Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model.Journal of computational chemistry · 2019Article
- Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods.The Journal of chemical physics · 2017Article
- Quantum mechanical force fields for condensed phase molecular simulations.Journal of physics. Condensed matter : an Institute of Physics journal · 2017Article
- Metal Ion Modeling Using Classical Mechanics.Chemical reviews · 2017Review
- Perspective: Quantum mechanical methods in biochemistry and biophysics.The Journal of chemical physics · 2016Article
- Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Chemical reviews · 2016Review
- Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations.The journal of physical chemistry. B · 2016Article
- Article
- DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters.Journal of chemical theory and computation · 2015Article
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3 authors.
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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 clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.
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