| Literature DB >> 32321259 |
Giuseppe M J Barca1, Colleen Bertoni2, Laura Carrington3, Dipayan Datta4, Nuwan De Silva5, J Emiliano Deustua6, Dmitri G Fedorov7, Jeffrey R Gour8, Anastasia O Gunina4, Emilie Guidez9, Taylor Harville4, Stephan Irle10, Joe Ivanic11, Karol Kowalski12, Sarom S Leang3, Hui Li13, Wei Li14, Jesse J Lutz15, Ilias Magoulas6, Joani Mato4, Vladimir Mironov16, Hiroya Nakata17, Buu Q Pham4, Piotr Piecuch6, David Poole4, Spencer R Pruitt4, Alistair P Rendell1, Luke B Roskop18, Klaus Ruedenberg4, Tosaporn Sattasathuchana4, Michael W Schmidt4, Jun Shen6, Lyudmila Slipchenko19, Masha Sosonkina20, Vaibhav Sundriyal20, Ananta Tiwari3, Jorge L Galvez Vallejo4, Bryce Westheimer4, Marta Włoch21, Peng Xu4, Federico Zahariev4, Mark S Gordon4.
Abstract
A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods such as the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as it is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite such as GAMESS is maintained and developed is considered. Future developments are briefly summarized.Year: 2020 PMID： 32321259 DOI： 10.1063/5.0005188
Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488