2013/07/08 by Filipp Furche, Reinhart Ahlrichs, Christof Hättig +3 · 3 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Spectroscopy and Quantum Chemical Studies
paper · doi:10.1002/wcms.1162
openalex publication_date 2013/07/08 · openalex created_date 2021/08/16 · openalex updated_date 2026/08/01
Turbomole is a highly optimized software package for large‐scale quantum chemical simulations of molecules, clusters, and periodic solids. Turbomole uses G aussian 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 M øller– P lesset 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‐ K ohn– S ham 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. This article is categorized under: Software > Quantum Chemistry