From 14 – 16 June 2023, Rahul visited the “11th edition of the OpenMolcas developers’ workshop” which took place in Bologna, Italy. In the workshop, he presented a poster, “Low budget, high accuracy computation of energy levels for Eu3+ ion”. In the poster, he presented a methodology to obtain cheap and accurate energies of a Europium(III) ion. The new methodology is based on first performing a cheap CASSCF calculation to obtain a spin-orbit Hamiltonian of a large number of spin-free states. This is used to select those spin-free states that couple with the states of interest based on their coupling strengths. In a second step, the more expensive CASPT2 treatment is only applied to the selected states.
Along with the diverse scientific program, the interesting talks and the beautiful city of Bologna, he enjoyed the workshop a lot.