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3:34 PM
posted on November 26, 2021 by Amir

Hi everyone, I’m interested in obtaining the 2-electron reduced density matrix (2-RDM), as they appear (in the natural orbital basis) in the equations for symmetry-adapted perturbation theory. Is there an option to print the 2-RDM for a chosen method? For example, could I request Q-chem to print the 2-RDM that corresponds to a state in a TD-DFT or CASSCF calculation? In case thi

 

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