Work on multiple xyz files

1

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.

2

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.

3

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.

4

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/pep_0.xyz') as f:
    xyz = f.read()
PEP = Molecule.from_string(xyz)

For the second question, just try this yourself.