Chimie Théorique » Opt'n Path

As HCN can almost be considered as a 2D case because the CN bond does not

 change much during the HCN -> CNH path, one can visualize the path

by projecting it on a 2D PES.

This is done by analyzing a path.

So, first, you have to launch run_Paht.

Then you can analyse it either using:

**)  AnaPath (as usual)

../../../utils/AnaPath HCN_cart.out

**) Dep_tscan_p

../Dep_tscan_p HCN_cart.out  PES

This will create a Path_p.gplot file that can be ran to visualizd the

 evolution of the Path projected on the 2D PES (in green). The actual

 IRC is also plotted in red.

To go to the next iteration, you have to press a key.

**) Dep_tscan_m

../Dep_tscan_m HCN_cart.out  PES

This will create a Path_m.gplot file that can be ran to visualizd the

 evolution of the Path projected on the 2D PES (in green). The actual

 IRC is also plotted in red, as with Dep_tscan_p.

What is new is that you have 2 windows: the second one shows the energy

 along the path.

To go to the next iteration, you have to press a key.

**) Dep_tscan_movie

../Dep_tscan_movie HCN_cart.out  PES

This will create a Path_movie.gplot file that can be ran to visualizd the

 evolution of the Path projected on the 2D PES (in green). The actual

 IRC is also plotted in red, as with Dep_tscan_p.

Here the evolution is shown as a movie, there is no need to press a key to go

to the next iteration.

** Remarks:

For all Dep_tscan_XX scripts,

The "PES" argument can be omitted if you do not want to plot the 2D PES contours in green.

If you have asked (using Path.valid, see manual) to print the tangents, then you can add

 "T" as a last  argument, this will print the path and its tangents.

All three scripts use the files HCN_irc.dat to plot the actual IRC, as well as HCN_PES_2D.dat

 to plot the 2D PES.