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Characterization of the nature of the TDDFT transitions in terms of single orbital excitations is usually possible, provided one has access to the eigenvectors. The latter are made up of two component vectors, X and Y, related to single-particle excitations and de-excitations, respectively. In G03, however, the program only provides the (dominant) components of the sum vector X, Y, and it is thus impossible in principle to separate the interfering excitation and de-excitation components. To the extent, however, that we may reasonably assume that the de-excitation vector Y is small as compared to X it would exactly be zero in the Tamm-Dancoff or single excitation Cl approximation, we may take the square of the X, Y vector components as a qualitative measure of the weight pertaining to the corresponding single excitations
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Characterization of the nature of the TDDFT transitions in terms of single orbital excitations is usually possible, provided one has access to the eigenvectors. The latter are made up of two component vectors, X and Y, related to single-particle excitations and de-excitations, respectively. In G03, however, the program only provides the (dominant) components of the sum vector X + Y, and it is thus impossible in principle to separate the interfering excitation and de-excitation components. To the extent, however, that we may reasonably assume that the de-excitation vector Y is small as compared to X (it would exactly be zero in the Tamm-Dancoff or single excitation Cl approximation), we may take the square of the X + Y vector components as a qualitative measure of the weight pertaining to the corresponding single excitations.
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