Figure 1.

General strategy to simulate excited-state dynamics of transition metal complexes, as discussed in this Perspective. Step 1 refers to the ingredients that must be calculated from electronic structure theory. Step 2 embraces the two strategies employed for photodynamics of transition metal complexes so far: wave packet dynamics and ab initio molecular dynamics. E^el, electronic energies; NACs, nonadiabatic couplings (eq 7); SOCs, spin–orbit couplings (eq 9); TDMs, transition-dipole moments.