The effects of correlations on the bulk properties of nuclei are investigated in large model spaces including up to 21 single-particle orbits. The evaluation of the single-particle Green function is made feasible by means of the BAGEL approximation. The spectral function for single-nucleon pick-up and removal is investigated for the nuclei 16O and 40Ca. Special attention is paid to the effects ...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Due to low consumer acceptance and the possibility of immature kernels, closed‐shell pistachio nuts should be separated from open‐shell nuts before reaching the consumer. A system using impact acoustics as a means of classifying closed-shell nuts from open-shell nuts has already been shown to be feasible and have better discrimination performance than a mechanical system.The accuracy of an impa...

We describe the procedure to start an SCF calculation of the general type from a sum of atomic electron densities, as implemented in GAMESS-UK. Although the procedure is well known for closed-shell calculations and was already suggested when the Direct SCF procedure was proposed, the general procedure is less obvious. For instance, there is no need to converge the corresponding closed-shell Har...

The geometries and energies of the electronic states of phenyloxenium ion 1 (Ph-O(+)) were computed at the multireference CASPT2/pVTZ level of theory. Despite being isoelectronic to phenylnitrene 4, the phenyloxenium ion 1 has remarkably different energetic orderings of its electronic states. The closed-shell singlet configuration ((1)A(1)) is the ground state of the phenyloxenium ion 1, with a...

High-level ab initio (CCSD(T), CBS-QB3 and CASSCF, CASPT2, MR-ACPF, MR-ACPF-2) and density functional theory (B3LYP) calculations were carried out to study the dimerization of phosphaacetylene or phosphaethyne (HCP). Seventeen low energy closed-shell and five open-shell phosphaacetylene dimers were found on the potential energy surface. Two head-to-head, one head-to-tail and three other dimeriz...

The electronic state orderings and energies of heteroaryl oxenium ions were computed using high-level CASPT2//CASSCF computations. We find that these ions have a number of diverse, low-energy configurations. Depending on the nature of the heteroaryl substituent, the lowest-energy configuration may be open-shell singlet, closed-shell singlet, or triplet, with further diversity found among the su...

Correct outer protein shell assembly is a prerequisite for virion infectivity in many multi-shelled dsRNA viruses. In the prototypic dsRNA bacteriophage φ6, the assembly reaction is promoted by calcium ions but its biomechanics remain poorly understood. Here, we describe the near-atomic resolution structure of the φ6 double-shelled particle. The outer T=13 shell protein P8 consists of two alpha...