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Visualization of excitations:

An easy way to visualize single excitations is to plot the natural transition orbitals that can be obtained from a singular value decomposition of the excitation amplitudes. See Sec. 14.1 for further details.

Another, but computational more involved possibility is plot the difference density between the ground and the respective excited state. This requires, however, a first-order property or gradient calculation for the excited state to obtain the difference density. For further details see Sec. 9.3.3.



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