Characterization of excited electronic states is necessary for describing photochemical processes in molecular systems. The electronic structure of such states is often multiconfigurational in nature and solving for the excited wavefunction becomes non-trivial. For modeling core-excitations, in particular, both static and dynamic correlation effects are important. Response theories based on correlated wavefunctions such as the ADC(n) family of methods and electron propagator theory show promising application in this field. Alternatively, one may employ the practical ΔSCF with the projected initial maximum overlap method (PIMOM) to obtain energetic and higher-order properties of core-excited states at mean-field cost. In this work, the calculations of vertical excitation energies of various core-excited molecules are performed. Additionally, approaches for obtaining improved SCF references are explored.

Modeling core excited-state properties with ΔSCF methods

ACS Spring 2022

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