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Author

Rémi Maurice

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Preprint Sep 2026

The NewMag crystal-field code for f-element systems: Implementation for extended active spaces, second-order correlated energies, and generalisation to fn configurations

We report a massive update of the NewMag program, which enables to extract Stevens crystal-field parameters (CFPs) after relativistic and multiconfigurational calculations are performed. The code can now post-treat ORCA and OpenMolcas outputs that contain state-average complete active space self-consistend field (SA-CA...

Gwenhaël Duplaix-Rata, Dumitru-Claudiu Sergentu, B. le Guennic et al. · 0 citations

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