My new hobby – ab initio quantum computations. This one shows sodium alginate molecular orbitals.
@academicalnerd What software is this? Molden?
Psi4 in python, visualized in Vesta.
@academicalnerd Oh, Vesta right!
Never heard of Psi4, I hope python is just the interface and it's running Fortran.
I did once write a python program to solve Hartree-Fock equations, just to try, it worked but was extremely slow!
In the past I used Gaussian and Crystal, those are really cool as they've got everything!
However you need a license to use them...
@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
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.
@academicalnerd what software did you use to do this?
This one is from Psi4, visualized with Vesta. I now switched to Quantum Espresso.
@academicalnerd But how will this help me make better spherified liquids for my molecular gastronomy hobby?
WHAT DOES IT MEAN?!!?!😂