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physics.chem-ph2023
The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation
Vincent Graves, Christoph Sünderhauf, Nick S. Blunt +2
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of mol…
physics.comp-ph2023
UKRmol-scripts: a Perl-based system for the automated operation of the photoionization and electron/positron scattering suite UKRmol+
Karel Houfek, Jakub Benda, Zdeněk Mašín +4
UKRmol-scripts is a set of Perl scripts to automatically run the UKRmol+ codes, a complex software suite based on the R-matrix method to calculate fixed-nuclei photoionization and…