First implementation of tight-binding methods (xTB) for quantum crystallographic refinement

Acta Crystallographica Section A Foundations and Advances, vol. 80, pp. e642

Abstract

Due to the computational cost of quantum mechanical simulations for large and electron-rich systems, semiempirical methods have been developed to provide a better compromise between accuracy and computational cost.The xTB program package [1] is a collection of semiempirical quantum chemical methods based on the tight-binding approximation.The methods are designed to be computationally efficient and can provide accurate results for a wide range of chemical systems.The xTB methods have been implemented in the NoSpherA2 [2] software package, which is a tool for the calculation of non-spherical atomic form factors for Hirshfeld atom refinement (HAR) in Olex2 [3].

Authors 2

1. Ben J. Ebel Aachen Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute of Inorganic Chemistry , RWTH Aachen University , Landoltweg 1 , Aachen , Germany

2. F. Kleemiss Aachen Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute of Inorganic Chemistry , RWTH Aachen University , Landoltweg 1 , Aachen , Germany