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.

The temperature-dependent Fermi-contact and pseudocontact terms are important contributions to the paramagnetic NMR shielding tensor. Herein, we augment the scalar-relativistic (local) exact two-component (X2C) framework with spinorbit perturbation theory including the screened nuclear spinorbit correction for the EPR hyperne coupling and g tensor to compute these temperature-dependent terms. The accuracy of this perturbative ansatz is assessed with the self-consistent spinorbit twocomponent and four-component treatments serving as reference. This shows that the Fermi-contact and pseudocontact interaction is suciently described for paramagnetic NMR shifts, however, larger deviations are found for the EPR spectra and the principle components of the EPR properties of heavy elements. The impact of the perturbative treatment is further compared to that of the density functional approximation and the basis set. Large-scale calculations are routinely possible with the multipole-accelerated resolution of the identity approximation and the seminumerical exchange approximation as shown for [CeTi 6 O 3 (OiPr) 9 (salicylate) 6 ].

The temperature-dependent Fermi-contact and pseudocontact terms are important contributions to the paramagnetic NMR shielding tensor. Herein, we augment the scalar-relativistic (local) exact two-component (X2C) framework with spin-orbit perturbation theory including the screened nuclear spin-orbit correction for the EPR hyperfine coupling and g tensor to compute these temperature-dependent terms. The accuracy of this perturbative ansatz is assessed with the self-consistent spin-orbit two-component and four-component treatments serving as reference. This shows that the Fermi-contact and pseudocontact interaction is sufficiently described for paramagnetic NMR shifts, however, larger deviations are found for the EPR spectra and the principle components of the EPR properties of heavy elements. The impact of the perturbative treatment is further compared to that of the density functional approximation and the basis set. Large scale calculations are routinely possible with the multipole accelerated resolution of the identity approximation and the seminumerical exchange approximation as shown for [CeTi6O3(OiPr)9(salicylate)6].

Abstract:In this article, the author examines how the concept of burden of proof applies to substantive issues governed by EC directives. Two decisions of the European Court of Justice give rise to the question of how national substantive and procedural law must accommodate EC policy and principle. Drawing on a general understanding of the concept of burden of proof, and a specific understanding with respect to the Directive in English and German law, the author puts forward how the burden of proof should be seen as regards to issues arising from Directive 93/13, in particular on the test of unfairness. In English law the concept of burden of proof follows a different approach and applies to a wider range of issues than a proper understanding of Directive 93/13 and other EC directives concerning contract law requires. The author proposes that Directive 93/13 demands a restrictive application of national concepts of burden of proof, so that burden of proof applies only to the existence of facts but not to their legal characterization. This proposed autonomous interpretation of burden of proof is then used to guide the English existing approach so as to conform to community law’s more interventionist role for the court. Résumé:La présente contribution tend à déterminer dans quelle mesure les règles sur la charge de la preuve sont applicables au droit matériel transposant les directives de l’UE. Deux décisions de la CJCE soulèvent la question de savoir comment le droit national, tant matériel que formel, doit être harmonisé avec le droit et les principes européens. En se basant les règles de droit anglais et de droit allemand en la matière, l’auteur examine de quelle manière la charge de la preuve doit s’appliquer dans le cadre de la Directive 93/13, en particulier lors de l’examen du caractère abusif des clauses contractuelles. Le droit anglais de la procédure conçoit la charge de la preuve différemment que le droit allemand. Il en résulte que cette notion a une portée plus large que celle qu’exigent la Directive 93/13 et d’autres directives de droit européen des contrats. C’est pourquoi, l’auteur soutient que la Directive 93/13 impose une application restrictive des règles anglaises sur la charge de la preuve, de façon à ce que celles-ci ne concernent que l’existence des faits, et non la portée légale de ces derniers. Cette interprétation autonome de la charge de la preuve est ensuite comparée à la conception actuelle du droit anglais sur le sujet pour démontrer comment celle-ci peut être harmonisée avec les exigences du droit européen, en particulier celle du rôle actif du tribunal. Zusammenfassung:Der vorliegende Beitrag untersucht, inwieweit Regeln der Beweislast auf von EG-Richtlinien beeinflusstes materielles Recht anwendbar sind. Zwei Entscheidungen des EuGH geben Anlass zu der Frage, auf welche Weise nationales materielles und prozessuales Recht mit EG-Recht und EG-Prinzipien in Einklang gebracht werden müssen. Auf Grundlage des jeweiligen Verständnisses der Beweislast im englischen und deutschen Recht erarbeitet der Autor, wie die Regeln der Beweislast auf einzelne im Rahmen von Richtlinie 93/13 auftauchende Fragen, insbesondere auf die Prüfung der Missbräuchlichkeit von Vertragsbedingungen, anzuwenden sind. Vor dem Hintergrund des englischen Zivilverfahrens liegt der Beweislast im englischen Recht ein gegenüber dem deutschen Recht abweichender Ansatz zu Grunde. Bei diesem Ansatz ist der Anwendungsbereich der Beweislast weiter&com

The temperature-dependent Fermi-contact and pseudocontact terms are important contributions to the paramagnetic NMR shielding tensor. Herein, we augment the scalar-relativistic (local) exact two-component (X2C) framework with spin-orbit perturbation theory including the screened nuclear spin-orbit correction for the EPR hyperfine coupling and g tensor to compute these temperature-dependent terms. The accuracy of this perturbative ansatz is assessed with the self-consistent spin-orbit two-component and four-component treatments serving as reference. This shows that the Fermi-contact and pseudocontact interaction is sufficiently described for paramagnetic NMR shifts, however, larger deviations are found for the EPR spectra and the principle components of the EPR properties of heavy elements. The impact of the perturbative treatment is further compared to that of the density functional approximation and the basis set. Large scale calculations are routinely possible with the multipole accelerated resolution of the identity approximation and the seminumerical exchange approximation as shown for [CeTi6O3(OiPr)9(salicylate)6].