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WIREs Comput Mol Sci
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Turbomole

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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.

Illustrative PBE0‐TDDFT FSSH trajectory showing provitamin D ring opening followed by ground‐state isomerization. Black: ground state, blue: S1, green: S2; red dots indicate the propagated state. Reproduced with permission from Ref . Copyright 2012, Royal Society of Chemistry.
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Natural transition orbitals for the 5th excited singlet state in a molecular tweezer complex. As shown by CC2 calculations using cc‐pVDZ basis sets, this charge transfer state dominates the two‐photon absorption in the UV–vis regime. Reproduced with permission from Ref . Copyright 2012, Royal Society of Chemistry.
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Collision cross‐sections of bismuth cluster cations as a function of cluster size. Experimental electron diffraction results are shown as full circles with error bars. Computed global minimum structures are labeled by open circles; other low‐energy minima are denoted by open squares. The computed structures were generated by two‐component DFT calculations. Reproduced with permission from Ref . Copyright 2012, American Institute of Physics.
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DFT simulations of empty‐state STM images (0–2 eV) of defective ceria films. Small blue dots denote Ce4+ ions, red dots O2− ions, and the red circle the O vacancy. While Ce3+ ions (large blue circles) are nearly invisible, Ce4+ ions next to the O defect appear brighter. This results in different patterns depending on the number of Ce4+ ions around the defect. The origin of the contrast is the larger expansion of the Ce4+ 4f orbitals in the presence of the vacancy (b). Reprinted with permission from Ref . Copyright 2011 by the American Physical Society. Online abstract: http://prl.aps.org/abstract/PRL/v106/i24/e246801.
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