The multistate multimode vibronically coupled nuclear dynamics of monofluorobenzene radical cation using a parallelized TDDVR approach

► A multistate multimode molecular dynamics is performed for monofluorobenzene radical cation (C6H5+) using time-dependent discrete variable representation (TDDVR) methodology. ► Parallelized TDDVR approach reduces computational time more than an order of magnitude compare to its' serial analogous calculation. ► TDDVR calculated photoelectron (PE), mass analyzed threshold ionization (MATI) and photoinduced Rydberg ionization (PIRI) spectra show good agreement with the profiles obtained from multiconfiguration time-dependent Hartree (MCTDH) approach.