3 papers
physics.chem-ph2026
The nuclear electric quadrupole moment of Sr from highly accurate molecular relativistic calculations
Gabriele Fabbro, Jan Brandejs, Trond Saue
The nuclear electric quadrupole moment (NQM) of Sr has recently been revisited using high-precision relativistic atomic calculations [B. Lu et al., Phys. Rev. A 100, 012504…
physics.chem-ph2025
Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory
Gabriele Fabbro, Jan Brandejs, Trond Saue
This work presents the automatic generation of analytic first derivatives of the energy for general coupled-cluster models using the \text{tenpi} toolchain. We report the first imp…
physics.chem-ph2024
Beyond the Dailey-Townes model: chemical information from the electric field gradient
G. Fabbro, J. Pototschnig, T. Saue
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion.…