Acknowledgments

This software was developed by Ivan Ufimtsev and Todd Martinez at the University of Illinois at Urbana-Champaign and PetaChem, LLC. The authors would like to especially thank Nathan Luehr for contribution of the GPU accelerated code for construction of numerical DFT grids, Alexey Titov for contribution of GPU accelerated code for electron repulsion integrals involving d functions, Chenchen Song for contribution of code for effective core potential integrals and derivatives, and Fang Liu for contribution of polarizable continuum solvation code. Geometry optimization and transition state search calculations use either the DL-FIND library created by Johannes Kästner at Stuttgart University or the GeomeTRIC algorithms created by Lee-Ping Wang and Chenchen Song at UC Davis. Hartree-Fock and DFT dispersion correction code is used with permission from Stefan Grimme at the University of Münster. Matrix diagonalization on the GPU is performed using either the MAGMA libraries available at http://icl.cs.utk.edu/magma or the cuSolver libraries from NVIDIA. TeraChem uses standard Gaussian basis sets available at EMSL website http://www.emsl.pnl.gov/forms/basisform.html.