Electronic configurations and initial conditions

Chemical Theory Beyond the Born-Oppenheimer Paradigm. 

Among such 16 SET paths, we here pick up a single one that seems to serve as a typical example of a series of dynamics of dimerization and double proton transfer as in Fig. 7.19. To track the position of protons, H5 and HIO in Fig. 7.17, the relative coordinate, Xi and X2 are defined and 

Obviously, the STO-6G basis set is small. In addition, we have examined other small but a little larger basis sets like 3-21G at fewer sampling points. It turns out only numerically that the dynamics represented by the STO-6G tends to be well separated into three subprocesses dimerization, proton 

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