Computational quantum chemistry plays a critical role in the investigation and exploration of photochemistry and photophysics. Central to such studies is characterizing the electronic excitation in terms of particle/hole pairs, often reported as an “excitation number”. With the resurgence of self- consistent field (SCF) based treatments of excited states in recent years, we have extended a previously reported model developed for characterizing electron detachment processes to characterize electronic excitation described by ΔSCF approaches. Difference density natural orbitals can be categorized by the value of their corresponding change occupation numbers, which allows for separation of particle/hole pairs from relaxation pairs that describe electronic relaxation in response to the excitation. Results using this model on a test set of molecular excitations will be presented.

Using difference density natural orbitals to determine ΔSCF excitation numbers

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