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Structure Optimisation of Large Transition‐Metal Complexes with Extended Tight‐Binding Methods
Author(s) -
Bursch Markus,
Neugebauer Hagen,
Grimme Stefan
Publication year - 2019
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201904021
Subject(s) - transition metal , tight binding , supramolecular chemistry , benchmark (surveying) , quantum chemistry , periodic table , quantum , organometallic chemistry , metal , computational chemistry , materials science , chemistry , chemical physics , molecule , nanotechnology , computer science , electronic structure , crystallography , physics , organic chemistry , crystal structure , catalysis , quantum mechanics , geology , geodesy
Large transition‐metal complexes are used in numerous areas of chemistry. Computer‐aided theoretical investigations of such complexes are limited by the sheer size of real systems often consisting of hundreds to thousands of atoms. Accordingly, the development and thorough evaluation of fast semi‐empirical quantum chemistry methods that are universally applicable to a large part of the periodic table is indispensable. Herein, we report on the capability of the recently developed GFNn‐xTB method family for full quantum‐mechanical geometry optimisation of medium to very large transition‐metal complexes and organometallic supramolecular structures. The results for a specially compiled benchmark set of 145 diverse closed‐shell transition‐metal complex structures for all metals up to Hg are presented. Further the GFNn‐xTB methods are tested on three established benchmark sets regarding reaction energies and barrier heights of organometallic reactions.