Abstract
A rigorous general formula for calculating the electron repulsion integral (ERI) over the uncontracted solid harmonic (SH) Gaussian-type orbitals (GTOs) can be derived by the use of the “reducing mixed solid harmonics” defined in this paper. A general algorithm can be obtained inductively from this formula with the use of the “mixed solid harmonics” also defined in this paper. This algorithm is named as accompanying coordinate expansion (ACE) b1k1. This ACE-b1k1 is capable of computing very fast SH-ERIs. The floating-point operation (FLOP) count assessment is shown for the (LL|LL) class of SH-ERIs (L=2–5). It is found that the present ACE-b1k1 algorithm is the fastest among all algorithms in the literature for the ERI over the uncontracted SH-GTOs.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
