The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

Zahariev, Federico; Xu, Peng; Westheimer, Bryce M.; Webb, Simon; Galvez Vallejo, Jorge; Tiwari, Ananta; Sundriyal, Vaibhav; Sosonkina, Masha; Shen, Jun; Schoendorff, George; Schlinsog, Megan; Sattasathuchana, Tosaporn; Ruedenberg, Klaus; Roskop, Luke B.; Rendell, Alistair P.; Poole, David; Piecuch, Piotr; Pham, Buu Q.; Mironov, Vladimir; Mato, Joani; Leonard, Sam; Leang, Sarom S.; Ivanic, Joe; Hayes, Jackson; Harville, Taylor; Gururangan, Karthik; Guidez, Emilie; Gerasimov, Igor S.; Friedl, Christian; Ferreras, Katherine N.; Elliott, George; Datta, Dipayan; Cruz, Daniel Angel; Carrington, Laura; Bertoni, Colleen; Barca, Giuseppe J.; Alkan, Melisa; Gordon, Mark S.

doi:10.1021/acs.jctc.3c00379

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The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

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Abstract

The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Finally, best practices for the maintenance and distribution of GAMESS are also discussed.

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Zahariev, Federico, Xu, Peng, Westheimer, Bryce M., Webb, Simon, Galvez Vallejo, Jorge, Tiwari, Ananta, Sundriyal, Vaibhav, Sosonkina, Masha, Shen, Jun, Schoendorff, George, Schlinsog, Megan, Sattasathuchana, Tosaporn, Ruedenberg, Klaus, Roskop, Luke B., Rendell, Alistair P., Poole, David, Piecuch, Piotr, Pham, Buu Q., Mironov, Vladimir, Mato, Joani, Leonard, Sam, Leang, Sarom S., Ivanic, Joe, Hayes, Jackson, Harville, Taylor, Gururangan, Karthik, Guidez, Emilie, Gerasimov, Igor S., Friedl, Christian, Ferreras, Katherine N., Elliott, George, Datta, Dipayan, Cruz, Daniel Angel, Carrington, Laura, Bertoni, Colleen, Barca, Giuseppe J., Alkan, Melisa, Gordon, Mark S.. 2023-10-04. The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. https://doi.org/10.1021/acs.jctc.3c00379

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