TURBOMOLE: Today and Tomorrow

Abstract

TURBOMOLE is a highly optimized software suite for largescale quantum-chemical and materials science simulations of molecules, clusters, extended systems, and periodic solids. TURBOMOLE uses Gaussian basis sets and has been designed with robust and fast quantum-chemical applications in mind, ranging from homogeneous and heterogeneous catalysis to inorganic and organic chemistry and various types of spectroscopy, light− matter interactions, and biochemistry. This Perspective briefly surveys TURBOMOLE's functionality and highlights recent developments that have taken place between 2020 and 2023, comprising new electronic structure methods for molecules and solids, previously unavailable molecular properties, embedding, and molecular dynamics approaches. Select features under development are reviewed to illustrate the continuous growth of the program suite, including nuclear electronic orbital methods, Hartree−Fock-based adiabatic connection models, simplified time-dependent density functional theory, relativistic effects and magnetic properties, and multiscale modeling of optical properties.

Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response Theory

“…We have presented the implementation of the MCD scriptA term and of the quadratic response function for real and complex frequencies to include the damped response case for MCD at the (RI-)CC2 level of theory in Turbomole. , We applied them to the highly symmetric ZnTBP molecule to show how a combination of resonant and damped response theory can be used to efficiently compute MCD spectra for relatively large chromophores. By combining the resonant and damped response results, the absorption and MCD spectra have been simulated in the region 2–8 eV (16 000–65 000 cm –1 ) and compared to experimental data from the literature.…”

“…A DFT-optimized geometry was obtained from ref and reoptimized at the MP2/cc-pVTZ level of theory. The MCD spectra were computed with both resonant and damped response using a development version of TURBOMOLE 7.6. , The molecule was treated in its largest Abelian point group, D 2 h , and the aug-cc-pVDZ basis set , was applied as orbital and auxiliary basis for H, C, and N. The energy-consistent pseudo potential (ECP) for Zn from Figgen et al was used in combination with the aug-cc-pVDZ-PP basis set for both the orbital and auxiliary basis.…”

Range-Separated Local Hybrid Functionals with Small Fractional-Charge and Fractional-Spin Errors: Escaping the Zero-Sum Game of DFT Functionals

“…The methods described in this work have been implemented into a local developers’ version of Turbomole 7.7, − extending and combining our recent work on scLHs − and on RSLHs. , All functionals, including previous scLH models, will be available in the next (7.8) release of Turbomole. The two-electron integrals required for range-separated and full exact-exchange energy densities were computed by seminumerical integration, ,− with standard screening settings provided by Turbomole.…”

A DFT perspective on organometallic lanthanide chemistry

“…45–47 The present perspective focuses on observables with a unique experimental definition; the reader is referred to more specialized papers for a discussion of “soft” concepts such as covalency 48–53 and oxidation states. 54,55 Our examples use the TURBOMOLE quantum chemistry suite 56 as the computational vehicle, however, many functionalities described here are available in any modern quantum chemistry program.…”