Are European Blue Economy ambitions in conflict with European environmental visions?

We report the outcomes of a comprehensive study of the potential consequences of the implementation of the EU Maritime Spatial Planning Directive (MSPD) in Danish waters. The analyses are anchored in a framework developed in support of data-driven Ecosystem-Based Maritime Spatial Planning. The data for the models include not only human stressors but also information on the distribution of ecosystem components ranging from planktonic communities over benthic communities to fish, seabirds and marine mammals. We have established a baseline, based on state-of-the-art data sets, with respect to combined effects upon ecosystem components. Future scenarios for the developments in human stressors were estimated for 2030 and 2050 based on information on existing policies, strategies and plans and were compared to the baseline. In addition, we developed a scenario for implementation of the Marine Strategy Framework Directive (MSFD), i.e. working towards meeting the objectives of Good Environmental Status. Our results indicate that (1) combined human stressors will possibly increase in 2030 and 2050 compared to the baseline, (2) increased combined human stressors are likely to lead to a worsening of the environmental and ecological status sensu the Marine Strategy Framework Directive and the Water Framework Directive (WFD), and (3) the MSPD implementation process appears to conflict with the MSFD and WFD objectives. Accordingly, we are sceptical of claims of an untapped potential for Blue Growth in Danish marine waters.publishedVersio

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. 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

Software for the frontiers of quantum chemistry:An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design

Origin-Independent Dynamic Polarizability Density from Coupled Cluster Response Theory

The calculation of the origin-independent dynamic electric dipole polarizability, previously presented for uncorrelated and density functional theory (DFT) based methods, has been developed and implemented at Coupled Cluster Singles and Doubles (CCSD) level of theory. The pointwise analysis of polarizability densities calculated for a number of molecules at Hartree-Fock (HF) and CCSD clearly shows that the electron correlation effect is much larger than one would argue considering the integrated dipole electric polarizability alone. Large error compensations occur during the integration process, that hide fairly large deviations mainly located in the internuclear regions. The same is observed comparing calculated CCSD and B3LYP polarizability densities, with the remarkable feature that positive/negative deviations between CCSD and HF reverse sign, becoming negative/positive when comparing CCSD to B3LYP