The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kernels for high angular momentum basis functions however often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals. The high efficiency of the resulting code is demonstrated through density functional theory (DFT) calculations on increasingly large organic molecules and transition metal complexes, as well as coupled cluster singles and doubles (CCSD) calculations on water clusters. Preliminary investigations into Ni(I) catalysis with DFT and the photochemistry of MnH(CH3) with complete active space self-consistent field (CASSCF) are also carried out. Overall, our GPU-accelerated software appears to be well-suited for fast simulation of large transition metal containing systems, as well as organic molecules.
@article{arxiv.2406.14920,
title = {Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications},
author = {Yuanheng Wang and Diptarka Hait and K. Grace Johnson and O. Jonathan Fajen and Juncheng Harry Zhang and Rubén D. Guerrero and Todd J. Martínez},
journal= {arXiv preprint arXiv:2406.14920},
year = {2024}
}