Using the provided input files

All inputs necessary to repeat the computations in the manuscript are included (see tree structure in Figs. S2, S3, S4, S5, S6, S7 and S8 below).

To repeat the computations in the manuscript using the provided inputs, the following steps can guide you:

  1. Select a figure and input from the manuscript and navigate to the corresponding directory. For instance, for Fig.2 (a)-(c): cd Relax1_FIG2abc

  2. Optionally: If you restart your computation from a previous one in the folder <restart-from>, copy the necessary data from there to the working directory (this applies to examples Fig. 5(e), #13-#17 , #20 and #21 where GUESS=BINR in Tables S3 and S4), and:
    cp <restart-from>/*bin
    cp <restart-from>/Header

  3. Copy the executables of the MCTDH-X software: bincp

  4. Run the program: MCTDHX

  5. Run the analysis if it is needed: MCTDHX_analysis

  6. Plot the results with gnuplot, python or other visualization tools.

In order to re-generate the visualizations shown in the manuscript, the python scripts, ..., can be adapted such that they reflect the folder tree created. Alternatively, custom visualizations can be done by resorting to the output description in the manual at