Hi I wan to calculate the reaction barrier for every step in a reaction path. Is this possible with Psi4? if it is possible, does anyone have an idea how can I construct an input file for such a calculation?
This is an extremely basic question. Consider the possibility that you need to consult somebody more experienced at your university, to receive individual, face-to-face guidance.
That said, the standard procedure is to perform geometry optimizations to obtain the transition states and minima along your reaction path and compute your “energy” at each point. Defining an appropriate “energy” depends on your application. For example, if you’re interested in gas-phase spectroscopy, then electronic energy + ZPVE should be enough. If you’re interested in organic compounds, you’ll want solvent effects and thermal effects on top of that.