Comments (2)
TiborGY
commented on June 13, 2024
This question would probably be better asked on the Matter Modeling sackexchange site, or maybe the Psi4 forum. But not as a Github issue.
Make sure you are accounting for the fact that your cyclic molecule has 4 fewer hydrogen atoms! If you want to compute any kind of energy difference between those two molecules, those hydrogens need to go somewhere, your reaction needs to be balanced.
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JonathonMisiewicz
commented on June 13, 2024
Unless there's a question about Psi4 specifically, I'm going to close this shortly. Tibor is quite correct that this is better as a stack exchange question.
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