1
Escf and Egrad / Re: egrad density difference (ed.plt)
« Last post by Helph on April 15, 2024, 09:39:25 AM »Thank you very much for taking the time to answer
It's now clear that when dealing with multiple transitions, only visualizing orbitals is not enough. Egrad proves to be more accurate as it considers all contributions involved in a specific excitation.
It's now clear that when dealing with multiple transitions, only visualizing orbitals is not enough. Egrad proves to be more accurate as it considers all contributions involved in a specific excitation.