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root / examples / Test / Zmat / README @ 5

 1 2 3 1 equemene As HCN can almost be considered as a 2D case because the CN bond does not  1 equemene  change much during the HCN -> CNH path, one can visualize the path  1 equemene by projecting it on a 2D PES.  1 equemene This is done by analyzing a path.  1 equemene So, first, you have to launch run_Paht.  1 equemene Then you can analyse it either using:  1 equemene **) AnaPath (as usual)  1 equemene ../../../utils/AnaPath HCN_zmat.out 50 Path 12  1 equemene **) Dep_tscan_p  1 equemene ./Dep_tscan_p HCN_zmat.out 50 Path PES  1 equemene This will create a Path_p.gplot file that can be ran to visualizd the  1 equemene  evolution of the Path projected on the 2D PES (in green). The actual  1 equemene  IRC is also plotted in red.  1 equemene To go to the next iteration, you have to press a key.  1 equemene 1 equemene **) Dep_tscan_m  1 equemene ./Dep_tscan_m HCN_zmat.out 50 Path PES  1 equemene This will create a Path_m.gplot file that can be ran to visualizd the  1 equemene  evolution of the Path projected on the 2D PES (in green). The actual  1 equemene  IRC is also plotted in red, as with Dep_tscan_p.  1 equemene What is new is that you have 2 windows: the second one shows the energy  1 equemene  along the path.  1 equemene To go to the next iteration, you have to press a key.  1 equemene 1 equemene **) Dep_tscan_movie  1 equemene ./Dep_tscan_movie HCN_zmat.out 50 Path PES  1 equemene This will create a Path_movie.gplot file that can be ran to visualizd the  1 equemene  evolution of the Path projected on the 2D PES (in green). The actual  1 equemene  IRC is also plotted in red, as with Dep_tscan_p.  1 equemene Here the evolution is shown as a movie, there is no need to press a key to go  1 equemene to the next iteration.  1 equemene 1 equemene ** Remarks:  1 equemene For all Dep_tscan_XX scripts,  1 equemene The "PES" argument can be omitted if you do not want to plot the 2D PES contours in green.  1 equemene If you have asked (using Path.valid, see manual) to print the tangents, then you can add  1 equemene  "T" as a last argument, this will print the path and its tangents.  1 equemene All three scripts use the files HCN_irc.dat to plot the actual IRC, as well as HCN_PES_2D.dat  1 equemene  to plot the 2D PES.