iStOMPS at Conferences

ICQC 2023

From 26.06.2023 to 1.07.2023, Rahul visited the 17th International Congress of Quantum Chemistry, held in Bratislava, Slovakia. The International Congress of Quantum Chemistry (ICQC) is held triennially under the patronage of the International Academy of Quantum Molecular Science. The scientific program was composed of invited plenary lectures, selected invited contributions and presentations, and discussions in two poster sessions. During the conference, Rahul presented his poster, “Efficient and accurate relativistic ab-initio calculations of electric and magnetic dipole transitions in Eu3+ complexes

In the poster, Rahul introduced two approaches for choosing spin-free states from a CASSCF calculation for subsequent CASPT2 analysis. The initial approach, named “Tree-SOCI,” involves the selection of states according to spin-orbit coupling selection rules for atoms, whereas the second approach, called “Sel-SOCI,” focuses on selecting states based on their relative coupling strengths with a set of states of interest, similar to other selected CI approaches.