TURBOMOLE: Today and tomorrow
TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …
materials science simulations of molecules, clusters, extended systems, and periodic solids …
φ-Aromaticity in prismatic {Bi6}-based clusters
The occurrence of aromaticity in organic molecules is widely accepted, but its occurrence in
purely metallic systems is less widespread. Molecules comprising only metal atoms (M) are …
purely metallic systems is less widespread. Molecules comprising only metal atoms (M) are …
[HTML][HTML] Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling
We present a gauge-origin invariant exact two-component (X2C) approach within a modern
density functional framework, supporting meta-generalized gradient approximations such as …
density functional framework, supporting meta-generalized gradient approximations such as …
NMR Coupling Constants Based on the Bethe–Salpeter Equation in the GW Approximation
We present the first steps to extend the Green's function GW method and the Bethe–Salpeter
equation (BSE) to molecular response properties such as nuclear magnetic resonance …
equation (BSE) to molecular response properties such as nuclear magnetic resonance …
[HTML][HTML] Current density functional framework for spin–orbit coupling
Relativistic two-component density functional calculations are carried out in a non-collinear
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …
[HTML][HTML] A local hybrid exchange functional approximation from first principles
Local hybrid functionals are a more flexible class of density functional approximations,
allowing for a position-dependent admixture of exact exchange. This additional flexibility …
allowing for a position-dependent admixture of exact exchange. This additional flexibility …
Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy
YJ Franzke - Journal of Chemical Theory and Computation, 2023 - ACS Publications
The self-consistent and complex spin–orbit exact two-component (X2C) formalism for NMR
spin–spin coupling constants [J. Chem. Theory Comput. 17, 2021, 3874− 3994] is reduced …
spin–spin coupling constants [J. Chem. Theory Comput. 17, 2021, 3874− 3994] is reduced …
Quasi-Relativistic Calculation of EPR g Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance
We present an exact two-component (X2C) ansatz for the EPR g tensor using gauge-
including atomic orbitals (GIAOs) and a magnetically balanced basis set expansion. In …
including atomic orbitals (GIAOs) and a magnetically balanced basis set expansion. In …
[HTML][HTML] Impact of the current density on paramagnetic NMR properties
Meta-generalized gradient approximations (meta-GGAs) and local hybrid functionals
generally depend on the kinetic energy density τ. For magnetic properties, this necessitates …
generally depend on the kinetic energy density τ. For magnetic properties, this necessitates …
Paramagnetic nuclear magnetic resonance shifts for triplet systems and beyond with modern relativistic density functional methods
YJ Franzke, F Bruder, S Gillhuber… - The Journal of …, 2024 - ACS Publications
An efficient framework for the calculation of paramagnetic NMR (pNMR) shifts within exact
two-component (X2C) theory and (current-dependent) density functional theory (DFT) up to …
two-component (X2C) theory and (current-dependent) density functional theory (DFT) up to …