The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)
Open accessAbstract
We propose a novel, special purpose semiempirical tight binding (TB) method for the calculation of structures, vibrational frequencies, and noncovalent interactions of large molecular systems with 1000 or more atoms. The functional form of the method is related to the self-consistent density functional TB scheme and mostly avoids element-pair-specific parameters. The parametrization covers all spd-block elements and the lanthanides up to Z = 86 using reference data at the hybrid density functional theory level. Key features of the Hamiltonian are the use of partially polarized Gaussian-type orbitals, a double-ζ orbital basis for hydrogen, atomic-shell charges, diagonal third-order charge fluctuations, coordination number-dependent energy levels, a noncovalent halogen-bond potential, and the well-established D3 dispersion correction. The accuracy of the method, called Geometry, Frequency, Noncovalent, eXtended TB (GFN-xTB), is extensively benchmarked for various systems in comparison with existing semiempirical approaches, and the method is applied to a few representative structural problems in chemistry.
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Cites
Generalized Gradient Approximation Made Simple
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Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
Self-citationte Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
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Self-citationMol* Viewer: modern web app for 3D visualization and analysis of large biomolecular structures
Sehnal, D., Bittrich, S., Deshpande, M., Svobodová, R., Berka, K., Bazgier, V., Velankar, S., Burley, S. K., Koča, J., & Rose, A. S. (2021) · Nucleic Acids Research · doi:10.1093/nar/gkab314 · Cited by 1,154
CREST—A program for the exploration of low-energy molecular chemical space
Pracht, P., Grimme, S., Bannwarth, C., Bohle, F., Ehlert, S., Feldmann, G., Gorges, J., Müller, M., Neudecker, T., Plett, C., et al. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0197592 · Cited by 574
Self-citationBai, Y., Wilbraham, L., Slater, B. J., Zwijnenburg, M. A., Sprick, R. S., & Cooper, A. I. (2019) · Journal of the American Chemical Society · doi:10.1021/jacs.9b03591 · Cited by 409
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Metadata
- Authors
- Grimme, S., Bannwarth, C., & Shushkov, P.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-04-24
- Volume
- 13
- Issue
- 5
- Pages
- 1989-2009
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2605801743
- Cited by
- 2,022
- References
- 5
- FWCI
- 46.12
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Grimme, S., Bannwarth, C., & Shushkov, P. (2017). A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86). Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.7b00118
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