Computer-implemented method for selecting photoinitiator systems for photopolymer formulations, wherein a) a photoinitiator system comprising at least one sensitizer and at least one coinitiator is selected, b) the reaction mechanism of the photoinitiator system is established by specifying the concrete reaction sequence taking account of the redox properties of the compounds involved, said reaction mechanism including the transition of the sensitizer or sensitizers into an electronically excited state or, respectively, electronically excited states by absorption of electromagnetic radiation and in subsequent steps the reaction - referred to as initiation reaction - of the sensitizer in the electronically excited state or the sensitizers in electronically excited states with the coinitiator or coinitiators to form at least one radical and further products, which are dependent on the respective photoinitiator system, c) the three-dimensional molecular geometries of the sensitizer or sensitizers, of the coinitiator or coinitiators and also of all intermediates and end products of the initiation reaction that are defined by the reaction mechanism are generated and then subjected to a conformer analysis on the basis of a force field method, d) the molecular geometries of the structures from step c) having the lowest relative force field energy in each case are optimized quantum-chemically in the electronic ground state and the absolute electronic energies of the optimized structures are determined, e) the excitation energies and oscillator strengths of the electronic absorption spectrum of the sensitizer or sensitizers are calculated with the aid of the quantum-chemical time-dependent density functional theory method and the excitation energies are corrected for their systematic error, f) the molecular geometries of all sensitizers in the excited electronic states relevant with regard to the coinitiation reaction are optimized on a density functional theoretical level and the absolute electronic energies are determined, g) the reaction energies of all partial reactions of the mechanism established in step b) are calculated, and h) the photoinitiator system is classified as suitable if the excitation frequencies determined in step e) are in a +/- 50 mm interval around the lightwave length provided for the exposure and have an oscillator strength greater than 0.2 and if at the same time all reaction energies calculated under g) are negative. a) a photoinitiator system comprising at least one sensitizer and at least one coinitiator is selected, b) the reaction mechanism of the photoinitiator system is established by specifying the concrete reaction sequence taking account of the redox properties of the compounds involved, said reaction mechanism including the transition of the sensitizer or sensitizers into an electronically excited state or, respectively, electronically excited states by absorption of electromagnetic radiation and in subsequent steps the reaction - referred to as initiation reaction - of the sensitizer in the electronically excited state or the sensitizers in electronically excited states with the coinitiator or coinitiators to form at least one radical and further products, which are dependent on the respective photoinitiator system, c) the three-dimensional molecular geometries of the sensitizer or sensitizers, of the coinitiator or coinitiators and also of all intermediates and end products of the initiation reaction that are defined by the reaction mechanism are generated and then subjected to a conformer analysis on the basis of a force field method, d) the molecular geometries of the structures from step c) having the lowest relative force field energy in each case are optimized quantum-chemically in the electronic ground state and the absolute electronic energies of the optimized structures are determined, e) the excitation energies and oscillator strengths of the electronic absorption spectrum of the sensitizer or sensitizers are calculated with the aid of the quantum-chemical time-dependent density functional theory method and the excitation energies are corrected for their systematic error, f) the molecular geometries of all sensitizers in the excited electronic states relevant with regard to the coinitiation reaction are optimized on a density functional theoretical level and the absolute electronic energies are determined, g) the reaction energies of all partial reactions of the mechanism established in step b) are calculated, and h) the photoinitiator system is classified as suitable if the excitation frequencies determined in step e) are in a +/- 50 mm interval around the lightwave length provided for the exposure and have an oscillator strength greater than 0.2 and if at the same time all reaction energies calculated under g) are negative.