Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer
Table 4
Comparison between SFH (NR state assignment) and 4-component DCH of the spectroscopic constant. Above (Å), middle (cm−1), and below (cm−1), calculated with PBE functional and aug-cc-pVTZ basis set. For 4-component states assignment gerade, ungerade follow the symmetry of state in the first line.