Data set for the manuscript "Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: Applications in Photoionization of Water Molecule"

This dataset contains the total and partial (X-, A-, B-channel) photoabsorption cross section of the orientation-averaged water molecule at levels of CAS(8e,4o) and CAS(8e,8o), calculated using the multiconfigurational time-dependent Hartree-Fock (MCTDHF) method with the newly formulated time-domain generalization of the extended Koopmans' theorem.