
An efficient implementation of the McMurchie-Davidson algorithm for evaluating 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) on modern GPUs, with support for AOs of low and high angular momenta and varying degrees of contraction.


coremsg

efficient-gpu-accelerated-evaluation-of-3-center-and-4-center-2-particle-gaussian-ao-integrals


Efficient GPU-Accelerated Evaluation of 3-Center and 4-Center 2-Particle Gaussian AO Integrals
