4 papers
Report on the second Toulouse Tensor Workshop
Jan Brandejs, Trond Saue, Andre Severo Pereira Gomes +2
This report documents the program of the second Toulouse Tensor Workshop which took place at the University of Toulouse on September 17-19, 2025, and summarizes the main points of…
A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response Theory
Xiang Yuan, Loïc Halbert, Lucas Visscher +1
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadra…
Relativistic Embedded Equation-of-Motion Coupled-Cluster Approach to the Core-Ionized States of Actinides: A Case Study of Uranyl(VI) in CsUOCl
Wilken Aldair Misael, Andre Severo Pereira Gomes
We investigate the core-level ionization energies of the bare uranyl ion (UO) and its interaction with X-rays when it is hosted in the CsUOCl crystalline envir…
Investigating solvent effects on the magnetic properties of molybdate ions (MoO) with relativistic embedding
Loïc Halbert, Małgorzata Olejniczak, Valérie Vallet +1
We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NM…