Work on multiple xyz files

Hi there, I need a guidance for the following work. Could anyone help?
I want to find single point energy for a large set of systems using two different DFT methods. Such as B3LYP-D3 and M06-2X D3. Can it be merged in a single input file by using multiple xyz files?
Can the results be outputted to a single csv file?

I found a near similar example from this question, but it is not clear to me. Is there any examples/samples?

EDIT: My quests were not clear, I am extremely sorry for that. Edited part is in bold.

Your title mentions xyz. Your question doesn’t. How does xyz enter into your question?

Have you attempted to do multiple energy calculations in a single file?

As for csv, you can write valid Python in any Psi input file. Just use Python’s csv library.

Thank you for clarifying the csv part @jmisiewicz . Can you shed some light on how I can do same calculation on multiple xyz coordinates? I am sorry for the errors in my question, fixed it.

I still don’t understand what part has you stuck. I break your question down in two:

  • Can I read a molecule from an xyz file?
  • Can I do this multiple times?

For the first question, the topic you linked has an example.

with open('structures/') as f:
    xyz =
PEP = Molecule.from_string(xyz)

For the second question, just try this yourself.