How can I parse output file after the calculation finishes?

1

Hi,

I know we can save calculation result (geometry, wfn, etc.) to Molecule class or numpy array. What if I didn’t assign any of these results to a variable, is there a parsing function/class that can post-process the output file?

Thank you for your help!

Cheers

2

Not one that’s native to Psi. You can try cclib.

3

I didn’t know cclib, thank you!

4

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