Real-space distribution, electronic states

Davidson s (Appendix E) algorithms. A two-dimensional real space representation of the resulting transition density matrices is convenient for an analysis and visualization of each electronic transition and the molecular optical response in terms of excited-state charge distribution and motions of electrons and holes (Section IIC). Finally, the computed vertical excitation energies and transition densities may be used to calculate molecular spectroscopic observables such as transition dipoles, oscillator strengths, linear absorption, and static and frequency-dependent nonlinear response (Appendix F). The overall scaling of these computations does not exceed X in time and in memory (A being the... 

The second highest natural orbital of a branching electron wavepacket are depicted in Fig. 6.25. The time dependent behavior of the spatial distribution of the electronic density of natural orbital depicted here depends on whether the branching paths are from the second to the second or the third state. The latter shows a clear oscillation among the H2 moiety in the product region after significant nonadiabatic transition around the time t = 22.5 fs while the former is rather stationary in the H2 moiety. This indicates that PSANB supports a real time and real space description of not only the nuclear branch trajectories but also the electronic branch dynamics. 

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