Brakestad, Anders; Jensen, Stig Rune; Tantardini, Christian; Pitteloud, Quentin Gregoire; Wind, Peter Ariaan; Užulis, Jānis; Gulans, Andris; Hopmann, Kathrin Helen; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2024-01-05)
The importance of relativistic effects in quantum
chemistry is widely recognized, not only for heavier elements but
throughout the periodic table. At the same time, relativistic effects
are strongest in the nuclear region, where the description of
electrons through a linear combination of atomic orbitals becomes
more challenging. Furthermore, the choice of basis sets for heavier
elements is ...