I am trying to generate exchange energy separately in pyscf but didn't see a way to do that. For correlation energy, it's fairly simple but do you have any idea how to calculate exchange energy?

  • $\begingroup$ +1. Welcome to our new community and thank you so much for contributing your question here! We hope to see much more of you in the future !!! Since you used the DFT and XC tags, is it fair to say that you're doing DFT calculations and hoping to get the exchange-correlation energy? Or are you thinking about the electron exchange energy due to the antisymmetry of the total N-electron wave function? $\endgroup$ Jul 27 at 19:43
  • $\begingroup$ I am working on DFT calculations and focused on generating electron- exchange energy only. $\endgroup$
    – Anoj Aryal
    Aug 4 at 17:36
  • 2
    $\begingroup$ @anoj-aryal So.. do you want to get the exchange energy from Hartree-Fock, a DFT functional, or what? $\endgroup$ Aug 4 at 22:41
  • $\begingroup$ @SusiLehtola I was wondering that too, and his last comment seems to indicate that he's doing DFT, which means there's not necessarily any HF calculation. Perhaps we could just write an answer about how to do get the exchange energy from some DFT functional? This may at least get the ball rolling a bit, as after seeing the answer, the user may then get a better idea of what they wanted. I was considering to do that, though I don't have experience with PySCF and you might be better at that! $\endgroup$ Aug 9 at 17:40
  • $\begingroup$ This question appears to be abandoned. It can be reopened if the OP addresses questions/suggestions in the comments. $\endgroup$
    – Tyberius
    Oct 29 at 18:02