GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Bannwarth, Christoph; Ehlert, Sebastian; Grimme, Stefan

doi:10.1021/acs.jctc.8b01176

Public

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Published in Journal of Chemical Theory and Computation • Feb 11, 2019

Authors:

Christoph Bannwarth

Sebastian Ehlert

Stefan Grimme

Abstract

An extended semiempirical tight-binding model is presented, which is primarily designed for the fast calculation of structures and noncovalent interaction energies for molecular systems with roughly 1000 atoms. The essential novelty in this so-called GFN2-xTB method is the inclusion of anisotropic s...

Subject

Multipole expansion

Dipole

Tight binding

Research Assistant

AI chat, annotations, notes & similar papers

Finding related papers...

Discussions

(0)

No comments yet

Be the first to share your thoughts!