The simulation results are saved in the binary files PSI_bin, CIc_bin and Header. In certain time intervals set by the input variable Output_TimeStep in MCTDHX.inp, the instantaneous results of a few important quantities of interest are created by running MCTDHX. In the files *.*000orbs.dat (these files are output by calling MCTDHX, if the Write_ASCII parameter in MCTDHX.inp is set to be .T.), the first three columns are the positions in three dimensions. The fifth column is the instantaneous one-body potential $V(x;t)$. The sixth column is the instantaneous density distribution. See the manual at for a detailed description of the output.

The file NO_PR.out contains the orbital occupations (eigenvalues of the reduced density matrix) and system energy. For relaxations, the values in the NO_PR.out should converge for a reasonable and meaningful result.

Further quantities of interest are extracted using the command MCTDHX_analysis configured via analysis.inp (see table S5 below).

For further reference, please use the detailed description of the input and output files in the MCTDHX manual at