CI Calculations of Vertical Excitation Energies and Oscillator Strengths for Rydberg and Valence States of Molecules
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Procedures for the calculation of transition energies in molecules should be designed in such a manner that they can treat states of any multiplicity and characteristics, i.e. valence-shell or Rydberg states (or a mixture thereof) or those corresponding to inner-shell excitations, for example. Furthermore such methods should be applicable equally well to the study of valence-shell or inner-shell ionization as well as to the calculation of shake-up states. The MRD-CI method is in principle capable of performing according to such requirements.
KeywordsOscillator Strength Rydberg State Vertical Excitation Energy Rydberg Series Rydberg Transition
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