Hartree Fock Program in Python Part 6b - SCF Cycle Part 2

In this video, we finish the SCF cycle and compute a bond dissociation curve for H2
This code is not intended to be an example of good programming - it is a naive approach for writing a Hartree Fock program in Python.
I also think its possible that this code contains mistake - that's why I need YOU. Please check it out on github, and let me know.
github.com/nic...

[@kevinsweeney2809]

Thank you so much! I'm trying to become a computational chemist; this video series taught me a lot useful stuff about coding in python! I also watched a bunch of your VESTA tutorial videos as well; they were also extremely informative.

[@woojinpark4204]

Thank you so much for your wonderful tutorial!! It helped a lot. Just one comment, in the scf cycle function, where it reads molecular terms "S, T, Vne, G" should be "S, T, Vne, Vee" I look forward to have amazing new videos soon :)

[@ayanbhowmick5427]

Please include H20 , it will be verf helpful

[@lucasaraujo3014]

Great work! I have a question. How can this be a Hartree-fock calculation if the wave function is not a Slater determinant? Where does spin enter?

[@sull5307]

Man do you plan to do DFT code?

[@ab.1756]

Excellent video!

[@nickelandcopper5636]

Thanks!!

[@-karam5201]

Hi, Can you add another video about constructing defective materials like defective MOF with VESTA?

[@dzenanabuljubasic1913]

Great vid.. many thanks, Sir. But, nuceelar-nuceelar :)

[@T75-n1m]

I have a question regarding powder diffraction simulation in VESTA. When a .cif file is converted to .xyz and then to .vasp, the xrd simulation is showing wrong peaks. Same issue shows up when I copy the coordinates from .xyz to .vasp file while adding vacuum. I followed the following two tutorials of yours as examples:-(1) kzbin.info/www/bejne/rXrXfpKsq6mLgs0 (2) kzbin.info/www/bejne/oGGaZ5iHgdSno8k Following both of the tutorials, I constructed the structures and simulated them in Powder Diffraction simulator in VESTA, but still the results gave wrong peaks. This issue with powder diffraction only creeps up when I convert the cif file to .xyz or copy coordinates from .xyz to .vasp file. Kindly shed some light into this issue.