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. 2023 May 22;19(20):6933–6991. doi: 10.1021/acs.jctc.3c00182

Figure 27.

Figure 27

Trajectory surface hopping electronic populations upon S1 excitation of trans-azobenzene. The original CIVec scheme is shown for large and minimal active spaces, while the new Biorth and reference nonadiabatic coupling schemes are with the large active space.