Dear Qchem community,
is it possible, and if so how, to compute natural orbitals (NOs) of excited states in a tddft calculation?
Thank you
For CIS/TDDFT, natural orbitals are equivalent to natural transition orbitals, as discussed in this review:
Therefore, please follow the instructions for NTOs:
https://manual.q-chem.com/latest/sect_NTOs.html