Turbomole

Abstract

Turbomole is a highly optimized software package for large-scale quantum chemical simulations of molecules, clusters, and periodic solids. It 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 ultra-efficient and numerically stable algorithms such as integral-direct and Laplace transform methods, resolution-of-the-identity, pair natural orbitals, and 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.

Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration

“…This program relies on an interface to the TURBOMOLE package 228,229 for the QM calculations. The simulated systems consisted of cubic boxes (average edge-length of about L = 3.9 nm) simulated under periodic boundary conditions and encompassing one solute along with N S = 2000 water molecules.…”

“…Since the auxiliary basis sets required in the RIMP2 approach are only available for an all-electron description, an alternative basis set had to be selected. To achieve ideal compatibility between the one-electron and auxiliary bases, the corresponding def2-SVP sets 256,257 258,259 Note, finally, that the TURBOMOLE program 177,178,228,229 excludes by default from the RIMP2 treatment (frozen core) all the orbitals with energy eigenvalues below 3.0 a.u. ( 7876.5 kJ mol 1 ).…”

On the Use of Quantum Chemistry for the Determination of Propagation, Copolymerization, and Secondary Reaction Kinetics in Free Radical Polymerization

“…Most common commercial ones include amsterdam density functional program package (ADF) [46], general atomic and molecular electronic structure system (GAMESS) [47], Gaussian [48], Jaguar [49], MOLCAS [50], MOLPRO [51], Q-CHEM [52], Spartan [53], and Turbomole [54], while software packages such as advanced concepts in electronic structure (ACES) [55], BigDFT [56,57], CP2K [58], and FreeON [59] are free licensed. All of the reported software packages include the Hartree-Fock (HF) method [60] as well as the density functional theory (DFT) [61], which are the most widely adopted ones in the computational modeling of FRP kinetics.…”

Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer

“…All calculations were performed using Turbomole v6.6 [22,23]. The hybrid B3LYP [24][25][26] exchange correlation functional was used with a TZVP basis set [27].…”