Calculating the transition density between the excited states

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Austėja M

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May 22, 2025, 2:44:43 PMMay 22
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I am writing to inquire about calculating the density of transition between two excited states in NWChem software and extracting the wavefunction file of the transition density between excited states, for example transition S1 -> S2. Is this calculation possible at TD-DFT level? I have never used NWChem before and I have not managed to find this information through a look in the user's manual of the software.

Thank you very much in advance for your help!
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