Goal
learn how basis sets work and how to represent them in quantum chemistry programs. maybe use this knowledge to build a quantum chemistry program
Plan
Planning to use the Crawford Programming Projects as a starting point, with Project 3, Hartree-Fock, in particular. I think I should be able to reproduce their integrals if I interpret the basis sets correctly. Those will be the test cases for the code
figure out how to compute the integrals
- is it just the product or do I actually have to integrate?
- I think you do have to integrate, but the fact that we use gaussian orbitals means there is a closed-form solution
- this is a great resource
- this one looks good too