Characterising Excited states in TDDFT Calculation
Posted: 04 Sep 2019, 14:12
This is very much a Dalton newbie's question, which I fully expect has a straightforward answer. However , I've looked and looked ... but figure I'm missing the obvious.
How do I characterise the excited states returned during **RESPONSE | *QUADRATIC calculations?
By that I mean I want to try to identify/classify them as e.g. 3s Rydberg, pi* Valence etc etc.
I'm not using symmetry (so there is no symmetry classification), so the only distinguishing feature (apart from the requested property moments etc) that I can see output is the excitation energy.
In Gaussian, TDDFT output will show the principal orbital excitations, population analysis can be done for the excited state densities, and <R**2> values can be examined, but I can't see how this kind of characterisation can be achieved in Dalton.
How do I characterise the excited states returned during **RESPONSE | *QUADRATIC calculations?
By that I mean I want to try to identify/classify them as e.g. 3s Rydberg, pi* Valence etc etc.
I'm not using symmetry (so there is no symmetry classification), so the only distinguishing feature (apart from the requested property moments etc) that I can see output is the excitation energy.
In Gaussian, TDDFT output will show the principal orbital excitations, population analysis can be done for the excited state densities, and <R**2> values can be examined, but I can't see how this kind of characterisation can be achieved in Dalton.