Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs

Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, Hurtado AG, Kraus P, Kruse P, Lee SJR, Misiewicz JP, Naden LN, Ramezanghorbani F, Scheurer M, Shriber JB, Simmonett AC, Steinmetzer J, Wagner JR, Ward L, Welborn M, Altarawy D, Anwar J, Chodera JD, Dreuw A, Kulik HJ, Liu F, Martinez TJ, Matthews DA, Schaefer III HF, Sponer J, Turney JM, Wang L-P, De Silva N, King RA, Stanton JF, Gordon MS, Windus TL, Sherrill CD, Burns LA
Journal of Chemical Physics} 155:204801, 2021 [DOI]

We describe a new community-wide approach to interoperability for quantum chemistry packages that will enable large-scale applications such as next-generation machine learning for chemistry and automated force field construction for drug discovery.