Calculation bond energy using psi4

I’d like to calcualte bond energy of certain moleclue like below. But, I’m a very begginer of psi4, Is it possible to do it? If it’s possible, how should I do, I have SDF files of my target moleclue? Could you instruct me.
Best regards


Yes, this is possible, but it’s not a simple procedure. One would have to optimize the structures of the molecular reactants and products, ensure correct spin multiplicities of the unpaired electrons resulting from breaking the bonds, etc. What’s your experience with quantum chemical calculations?

Thanks your reply

I just followed someone’s psi4 calculation shown here
GitHub - kojima-r/MolPredictionTutorial

, where he extracted wave function and energy after structure optimization using a sdf file.

I understood procedure above including from pubchem sdf download to classification task , and I also checked calculation precision by changing different hf, dft, mp2 and different basis functions.

But I don’t understand the detail of psi4. My experience is something like that