Filipp Furche1,*, Reinhart Ahlrichs2, Christof Hättig3, Wim Klopper2, Marek Sierka4, Florian Weigend5
1University of California, Department of Chemistry, Irvine, CA, USA

2Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany

3Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Bochum, Germany

4Otto-Schott-Institut für Materialforschung, Friedrich-Schiller-Universität Jena, Jena, Germany

5Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany

WIREs Comput. Mol. Sci. 2013. doi: 10.1002/wcms.1162
(Article first published online: 8 Jul 2013)

Turbomole is a highly optimized software package for large-scale quantum chemical simulations of molecules, clusters, and periodic solids. Turbomole uses Gaussian basis sets and specializes on predictive electronic structure methods with excellent cost to performance characteristics, such as (time-dependent) density functional theory (TDDFT), second-order Møller-Plesset theory, and explicitly correlated coupled cluster (CC) methods. These methods are combined with ultraefficient and numerically stable algorithms such as integral-direct and Laplace transform methods, resolution-of-the-identity, pair natural orbitals, fast multipole, and low-order scaling techniques. Apart from energies and structures, a variety of optical, electric, and magnetic properties are accessible from analytical energy derivatives for electronic ground and excited states. Recent additions include post-Kohn-Sham calculations within the random phase approximation, periodic calculations, spin-orbit couplings, explicitly correlated CC singles doubles and perturbative triples methods, CC singles doubles excitation energies, and nonadiabatic molecular dynamics simulations using TDDFT. A dedicated graphical user interface and a user support network are also available.

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