Could someone provide guidance on how to draw the Potential Energy Curves (PECs) for polyatomic molecules? Specifically, I'm interested in the ground states, anionic ground states, and anionic excited states. We have access to GAMESS and MOLPRO facilities. If anyone can assist me, I would greatly appreciate it. Additionally, if there's potential for collaboration on this matter, I'm open to discussing it further.
Hello Sagar Vadhel
Suppose you are asking that you have the output files for different systems scanned on different internal coordinates (or any other coordinate) and want to extract energies and relevant parameters. In that case, I suggest you simply write a bash script or python code to extract the same which either you can plot manually or use GNUplot/Matplotlib.
else If you are asking how to generate PECs using the software that you have mentioned then both the software have keywords allowing you to scan one or more coordinates which will give you the output you can plot. You can read the documentation to learn more.
Also, I would be happy to assist you since I work with GAMESS-US software routinely. So you can reach out to me.
I hope this helps.
Actually, I have worked on PEC and have also generated them. However, the thing is, in polyatomic molecules, we need to consider molecular dynamics. Once we scan a particular bond, the other bonds do not remain the same. So my worry is how we can incorporate this effect to obtain accurate PEC curves...