Inspired by the successful special-purpose tight-binding methods GFNn-xTB forgeometries, vibrational frequencies, and non-covalent interactions, a new force-field applicable to general molecules and molecular crystals is presented. The potential is determined automatically from the Cartesian coordinates, nuclear charges and number of electrons in the input structure. It is partially polarizable and features sophisticated and well tested energy functions taken in part from the GFNn methods. pi-conjugated substructures are treated by an iterative Hueckel scheme to improve the description of the important unsaturated organic systems. Benchmarks for strucutures and non-covalent interactions including huge (transition)metal complexes and MOFs are discussed in comparison to results of competitor methods (UFF, standard bio-FFs) and low-level quantum chemistry approaches (GFNn-xTB, DFTB, PM6x). Examples for automatic conformational searches using our CREST meta-dynamics code are presented. The method termed GFN-FF has been implemented in the freely available xtb program package.

A robust and accurate general force-field for the elements Z=1-86 (GFN-FF)

ACS Fall 2021

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