Hartree-Fock Program in Python - part 4 (finally)

Hey everyone - long time no see. In this video, I finally show the code for the electron-electron integrals. I show the cases where the s-orbtials for our H2 molecule use the STO-3G and 6-31G basis sets.
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
github.com/nic...

[@ninadog13]

Your videos really helped me start to understand the basics of SCF codes which was super helpful for my first year of PhD, so thank you!! Glad your back

[@nickelandcopper5636]

So happy to hear that. Although this code is objectively terrible, it’s just enough to help someone get that initial understanding. Next video is the nuclear nuclear repulsion term, followed by the SCF cycle itself. Then we’ll return to the functions and add support for p and d orbitals

[@ninadog13]

@@nickelandcopper5636 Perfect, thank you - look forward to the videos.

[@8Blackmamba81]

I have been waiting for this!

[@nickelandcopper5636]

Nuclear nuclear repulsion term next

[@gianniskara2709]

Hey man!
Your videos are extremelly valuable for many people, me included.
I know that you as a creator should not be making things based on what people like, but what you want and it is really rude of me, but PLEASE don't forget to finish the SCF! There is a thursty audience here!

[@nickelandcopper5636]

Thank you 🙏. I actually get most of my ideas based on what people suggest. I have to do the nuclear nuclear repulsion term and then the scf cycle. Someone else wanted me to show the higher order angular terms as well. I really wanna try to get one of the videos done this week … stay tuned!

[@gianniskara2709]

@@nickelandcopper5636 Thanks a lot!
I most certainly will!

[@Unavailable-me]

You are always great

[@sull5307]

Do you plan to do this on DFT lvl, would be really interesting to see how the grid is constructed and applied in case of DFT

[@nickelandcopper5636]

Thanks. I’ve thought about it, but realistically it would take some time. I’d have to finish this one first lol. I will mull over it though … thanks for the suggestion!

[@gianniskara2709]

That is a great idea! Also really great job man!
keep it up

[@oldseedling]

Could you share the reference for the evaluation of the double electron integral? I searched but failed to find such sources. I read the evaluation of previous three integrals with the reference you mentioned.

[@nickelandcopper5636]

Check out the student friendly guide to molecular integrals via Google scholar. I ended up using that one from here on. Actually, many months had passed between this videos and the last ones, and I may have forgot to include it in the references

[@ayanbhowmick5427]

Can please provide the derivation of these integrals , a link would be fine !

[@Unavailable-me]

Could you share the code

[@nickelandcopper5636]

I actually haven't made the next videos yet