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We have developed and implemented a new ab initio code, CERES (ComputationalEmulator of Rare Earth Systems), completely written in C++11, which isdedicated to the efficient calculation of the electronic structure and magneticproperties of the crystal field states arising from the splitting of the groundstate spin-orbit multiplet in lanthanide complexes. The new code gainsefficiency via an optimised implementation of a direct configurational averagedHartree-Fock (CAHF) algorithm for the determination of $4f$ quasi-atomic activeorbitals common to all multi-electron spin manifolds contributing to the groundspin-orbit multiplet of the lanthanide ion. The new CAHF implementation isbased on quasi-Newton convergence acceleration techniques coupled to anefficient library for the direct evaluation of molecular integrals, andproblem-specific density matrix guess strategies. After describing the mainfeatures of the new code, we compare its efficiency with the currentstate--of--the--art ab initio strategy to determine crystal field levels andproperties, and show that our methodology, as implemented in CERES, representsa more time-efficient computational strategy for the evaluation of the magneticproperties of lanthanide complexes, also allowing a full representation ofnon-perturbative spin-orbit coupling effects.

CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes