Hi everyone, I just joined this forum .
I began a PhD in physics a few weeks ago and I am very interested in quantum chemistry.
I was wondering, do you know if there exists an archive for accurate electronic ground state wave functions? It would be really helpful not needing to look through different papers for finding a specific molecule or, even worse, repeating from scratch long calculations that other people already did.
Thank you very much, I’m looking forward to having interesting discussions with you !
I’ve removed the Psi4Education tag, as that is for topics about using Psi4 for student labs, not for graduate research.
It sounds like you’re looking for the QCArchive project. You can see the published paper about the project here. (Normally, I’d link you to the published version, but the publisher’s website is having technical difficulties at time of writing.)