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 …
[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 …
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457–1468], some of us examined the
accuracy of magnetizabilities calculated with density functionals representing the local …
accuracy of magnetizabilities calculated with density functionals representing the local …
Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods
To expand the QUEST database of highly accurate vertical transition energies, we consider
a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone …
a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone …
Zero-field splitting parameters within exact two-component theory and modern density functional theory using seminumerical integration
An efficient implementation of zero-field splitting parameters based on the work of Schmitt et
al.[J. Chem. Phys. 134, 194113 (2011)] is presented. Seminumerical integration techniques …
al.[J. Chem. Phys. 134, 194113 (2011)] is presented. Seminumerical integration techniques …
Gauge-Invariant Excited-State Linear and Quadratic Response Properties within the Meta-Generalized Gradient Approximation
Gauge invariance is a fundamental symmetry connected to charge conservation and is
widely accepted as indispensable for any electronic structure method. Hence, the gauge …
widely accepted as indispensable for any electronic structure method. Hence, the gauge …
Toward a correct treatment of core properties with local hybrid functionals
M Haasler, TM Maier, M Kaupp - Journal of Computational …, 2023 - Wiley Online Library
In local hybrid functionals (LHs), a local mixing function (LMF) determines the position‐
dependent exact‐exchange admixture. We report new LHs that focus on an improvement of …
dependent exact‐exchange admixture. We report new LHs that focus on an improvement of …
Beyond Explored Functionals: A Computational Journey of Two-Photon Absorption
We present a thorough investigation into the efficacy of 19 density functional theory (DFT)
functionals, relative to RI-CC2 results, for computing two-photon absorption (2PA) cross …
functionals, relative to RI-CC2 results, for computing two-photon absorption (2PA) cross …
[HTML][HTML] Exact exchange-like electric response from a meta-generalized gradient approximation: A semilocal realization of ultranonlocality
T Aschebrock, T Lebeda, M Brütting… - The Journal of …, 2023 - pubs.aip.org
We review the concept of ultranonlocality in density functional theory and the relation
between ultranonlocality, the derivative discontinuity of the exchange energy, and the static …
between ultranonlocality, the derivative discontinuity of the exchange energy, and the static …
[HTML][HTML] Current density functional framework for spin–orbit coupling: Extension to periodic systems
Spin–orbit coupling induces a current density in the ground state, which consequently
requires a generalization for meta-generalized gradient approximations. That is, the …
requires a generalization for meta-generalized gradient approximations. That is, the …