Hartree-Fock-H2/Step by step at main · alejandrogm668/Hartree-Fock-H2 · GitHub

Name		Name	Last commit message	Last commit date
parent directory ..
HFPart0.ipynb		HFPart0.ipynb
HFPart1.ipynb		HFPart1.ipynb
HFPart2.ipynb		HFPart2.ipynb
HFPart3.ipynb		HFPart3.ipynb
HFPart4.ipynb		HFPart4.ipynb
HFPart5.ipynb		HFPart5.ipynb
HFPart6.ipynb		HFPart6.ipynb
README.md		README.md
Utils.py		Utils.py

README.md

Step 0: Theory

Step 1: Overlap Matrix

Step 2: Kinetic Energy Matrix

Step 3: Electron-Nuclear Attraction Matrix

Step 4: Electron-Electron Repulsion Tensor

Step 5: Nuclear-Nuclear Repuslion energy

Step 6: SCF Cycle