Project 2 — Overlap
Quantum Chemistry
First real integrals. The Gaussian product theorem hands you the primitive overlap in closed form; the contraction is a 3×3 double sum over the STO-3G shell. Two numbers tell you it works: 1.000000 and 0.659318.
Quantum Chemistry
First real integrals. The Gaussian product theorem hands you the primitive overlap in closed form; the contraction is a 3×3 double sum over the STO-3G shell. Two numbers tell you it works: 1.000000 and 0.659318.