Please cite QUICK-22.03 as follows.
Manathunga, M.; Shajan, A.; Giese, T. J.; Cruzeiro, V. W. D.; Smith, J.; Miao, Y.; He, X.; Ayers,K;
Brothers, E.; Götz, A. W.; Merz, K. M. QUICK-22.03 University of California San Diego, CA and Michigan State University, East Lansing, MI, 2022.
Publications to date:
Cruzeiro, V. W. D.; Manathunga, M.; Merz,K. M.; Götz, A. W. Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK. J. Chem. Inf. Model. 2021, 61, 5, 2109–2115.
Manathunga, M.; Jin, C; Cruzeiro, V. W. D.; Miao, Y.; Mu, D.; Arumugam, K.; Keipert, K.; Aktulga, H. M.; Merz, K. M.; Goetz, A. W. Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program, J. Chem. Theory Comput. 2021, 17, 7, 3955–3966..
Manathunga, M.; Miao, Y.; Mu, D.; Götz, A. W.; Merz, K. M. Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program. J. Chem. Theory Comput. 2020, 16, 7, 4315–4326.
Miao, Y.; Merz, K. M. Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units. J. Chem. Theory Comput. 2015, 11, 1449–1462.
Miao, Y.; Merz, K. M. Acceleration of Electron Repulsion Integral Evaluation on Graphics Processing Units via Use of Recurrence Relations. J. Chem. Theory Comput. 2013, 9, 965–976.