ntbre / basis

Learning how to represent basis sets

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

load geometry to give the basis functions origins

implement them with TDD in Python

Weird stuff

e = Element() not resetting list