CamCASP/Programming/3

CamCASP => Programming => Robust integrals

Outline

At present, we calculate our 4-index 2-electron integrals in the following way (chemical notation):

<math>

 (pq|rs) \approx (\tilde{pq}|\tilde{rs}) = D^A_{pq,k} (k|l) D^B_{rs,l}

</math>

where we have assumed <math>p,q (r,s)</math> belong to molecule A (B).