Search papers, labs, and topics across Lattice.
Max-Planck-Institut f眉r Kohlenforschung, 45470 M眉lheim an der Ruhr, Germany
2
0
1
7
Orbital-optimized density functional calculations can reproduce absorption spectra with surprising accuracy, but struggle with multi-configurational states.
Traditional atomic basis sets can misrepresent dipole moments of Rydberg states, leading to significant inaccuracies even when excitation energies appear stable.
