I am trying to write a small HF code that can perform energy calculations on molecules (inspired by your excellent blog and this repository). However, I am presently calculating the overlaps via iteration (as explained in https://www.mathematica-journal.com/2012/02/16/evaluation-of-gaussian-molecular-integrals/). I found the other integral schemes (HGP and OS) to be pretty confusing, while MD algorithm is relatively straightforward. My query is regarding the calculation of ERI integrals, where both overlaps and repulsion integrals are calculated. Can I use the unnormalized overlaps calculated from iteration in conjunction with the recursive calculation of RI?
I am trying to write a small HF code that can perform energy calculations on molecules (inspired by your excellent blog and this repository). However, I am presently calculating the overlaps via iteration (as explained in https://www.mathematica-journal.com/2012/02/16/evaluation-of-gaussian-molecular-integrals/). I found the other integral schemes (HGP and OS) to be pretty confusing, while MD algorithm is relatively straightforward. My query is regarding the calculation of ERI integrals, where both overlaps and repulsion integrals are calculated. Can I use the unnormalized overlaps calculated from iteration in conjunction with the recursive calculation of RI?
Thanks Hemanth