My new hobby -- ab initio quantum computations. This one shows sodium alginate molecular orbitals.
@academicalnerd By the way, I noticed this now... That covalent bond Na-O is horrible.
Specially in quantum computation you should not do this kind of things.
The software you're using might account for this, probably it doesn't unless you tell it to.
Try removing the sodium and see if the results change
Follow
Yeah, this was a proof of concept to make sure that things actually run.
The psi4 os open-source and partially written on C, python is mostly API.
Do you work in ab initio solid physics? I would like to ask a few questions in the future if it's okay.
@academicalnerd No, i do not.
I did a couple of researches regarding pharmaceuticals using ab initio methodologies; DFT for the most part.
I'm now more into chemometrics and QSAR but do ask if you have questions, I might be able to answer them.
Actually I was thinking about moving this account to qoto.org soon, so it will be even easier to stay in touch.