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• W4226223875 endingPage "10914" @default.
• W4226223875 startingPage "10906" @default.
• W4226223875 abstract "Tight-binding approaches bridge the gap between force field methods and Density Functional Theory (DFT). Density Functional Tight Binding (DFTB) has been employed for a wide range of systems including proteins, clays and 2D and 3D materials. DFTB is 2-3 orders of magnitude faster than DFT, allowing calculations containing up to ca. 5000 atoms. The efficiency of DFTB comes via pre-computed integrals, which are parameterized for each pair of atoms, and the requirement for this parameterization has previously prevented widespread use of DFTB for Metal-Organic Frameworks. The GFN-xTB (Geometries, Frequencies, and Non-covalent interactions Tight Binding) method provides parameters for elements up to Z ≤ 86. We have therefore employed GFN-xTB to periodic optimizations of the Computation Ready Experimental (CoRE) database of MOF structures. We find that 75% of all cell parameters remain within 5% of the reference (experimental) value and that bonds containing metal atoms are typically well conserved with a mean average deviation of 0.187 Å. Therefore GFN-xTB provides the ability to calculate MOF structures more accurately than force fields, and ca. 2 orders of magnitude faster than DFT. We therefore propose that GFN-xTB is a suitable method for screening of hypothetical MOFs (Z ≤ 86), with the advantage of accurate binding energies for adsorption applications." @default.
• W4226223875 created "2022-05-05" @default.
• W4226223875 creator A5017731806 @default.
• W4226223875 creator A5036895451 @default.
• W4226223875 creator A5051978401 @default.
• W4226223875 date "2022-01-01" @default.
• W4226223875 modified "2023-10-18" @default.
• W4226223875 title "Performance of GFN1-xTB for periodic optimization of metal organic frameworks" @default.
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• W4226223875 doi "https://doi.org/10.1039/d2cp00184e" @default.
• W4226223875 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35451436" @default.

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