A density‐fitting implementation of the density‐based basis‐set correction method

This work reports an efficient density‐fitting implementation of the density‐based basis‐set correction (DBBSC) method in the molpro software. This method consists in correcting the energy calculated by a wave‐function method with a given basis set by an adapted basis‐set correction density functional incorporating the short‐range electron correlation effects missing in the basis set, resulting in an accelerated convergence to the complete‐basis‐set limit. Different basis‐set correction density‐functional approximations are explored and the complementary‐auxiliary‐basis‐set single‐excitation correction is added. The method is tested on a benchmark set of reaction energies at the second‐order Møller–Plesset (MP2) level and a comparison with the explicitly correlated MP2‐F12 method is provided. The results show that the DBBSC method greatly accelerates the basis convergence of MP2 reaction energies, without reaching the accuracy of the MP2‐F12 method but with a lower computational cost

The Molpro quantum chemistry package

Molpro is a general purpose quantum chemistry software package with a long development history. It was originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabilities that include, inter alia, local correlation approximations combined with explicit correlation, highly efficient implementations of single-reference correlation methods, robust and efficient multireference methods for large molecules, projection embedding, and anharmonic vibrational spectra. In addition to conventional input-file specification of calculations, Molpro calculations can now be specified and analyzed via a new graphical user interface and through a Python framework

Periodic Open Cellular Raney‐Copper Catalysts Fabricated via Selective Electron Beam Melting

Herein, the possibility of generating Raney‐Copper catalysts with high geometric complexity is demonstrated. For this, periodic open cellular structures (POCS) composed of a highly brittle Al–Cu alloy containing 29.4 at% copper are fabricated by selective electron beam melting (SEBM) for application in chemical reaction engineering. After selective leaching of aluminum in an NaOH solution, the POCS show a core–shell structure with a nanoporous copper surface layer and a solid core. The fabrication and dealloying processes as well as the microstructure are studied. Moreover, the SEBM‐processed Raney‐type copper catalysts show a high catalytic activity in methanol synthesis

Polizeiliche Tages-Mittheilungen Die Stadt als Ereignisraum in Kleists Abendblättern

This contribution sheds light on Kleist’s use of the daily police reports by Berlin’s police commissioner (printed by permission in his Berliner Abendblätter) in the context of newly adopted administrational techniques. Based on the idea of the event, Kleist uses these reports to closely interweave the urban with the textual space