Questions tagged [excited-states]

Refers to an atom or molecule with an electronic configuration in a higher than normal energy state than it's ground-state. The excited-state may relax radiatively or non-radiatively.

2 questions with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
13 votes
0 answers
287 views

Calculating Core-Level Binding Energies (XPS) using DFT

I'm pretty new to DFT calculations but I'm trying to learn how to do X-ray photoelectron spectroscopy (XPS) calculations, particularly for open-shell molecular systems in common non-periodic DFT codes....
Ademola Soyemi's user avatar
4 votes
0 answers
22 views

How to evaluate excited state MO coefficients using Dalton Pacakge?

I need the excited state (T1) wavefunction associated with my benzene molecule, but even after trying multiple times using multiple input formats, I am not able to find the correct input to evaluate ...
compcal's user avatar
  • 93