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/pep_0.xyz') as f:
xyz = f.read()
PEP = Molecule.from_string(xyz)
For the second question, just try this yourself.