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Cited by 1,443

The DOI matches its Crossref record; 184 of the 184 references it cites were found in a registry or an index.

Recent developments in the general atomic and molecular electronic structure system

Open access
Barca, Giuseppe M. J., Bertoni, Colleen, Carrington, Laura, Datta, Dipayan, De Silva, Nuwan, Deustua, J. Emiliano, Fedorov, Dmitri G., Gour, Jeffrey R., Gunina, Anastasia O., Guidez, Emilie, Harville, Taylor, Irle, Stephan, Ivanic, Joe, Kowalski, Karol, Leang, Sarom S., Li, Hui, Li, Wei, Lutz, Jesse J., Magoulas, Ilias, Mato, Joani, Mironov, Vladimir, Nakata, Hiroya, Pham, Buu Q., Piecuch, Piotr, Poole, David, Pruitt, Spencer R., Rendell, Alistair P., Roskop, Luke B., Ruedenberg, Klaus, Sattasathuchana, Tosaporn, Schmidt, Michael W., Shen, Jun, Slipchenko, Lyudmila, Sosonkina, Masha, Sundriyal, Vaibhav, Tiwari, Ananta, Galvez Vallejo, Jorge L., Westheimer, Bryce, Włoch, Marta, Xu, Peng, Zahariev, Federico, Gordon, Mark S.·2020·The Journal of Chemical Physics
DOI 10.1063/5.0005188
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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.

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Metadata

Authors
Barca, G. M. J., Bertoni, C., Carrington, L., Datta, D., De Silva, N., Deustua, J. E., Fedorov, D. G., Gour, J. R., Gunina, A. O., Guidez, E., Harville, T., Irle, S., Ivanic, J., Kowalski, K., Leang, S. S., Li, H., Li, W., Lutz, J. J., Magoulas, I., Mato, J., Mironov, V., Nakata, H., Pham, B. Q., Piecuch, P., Poole, D., Pruitt, S. R., Rendell, A. P., Roskop, L. B., Ruedenberg, K., Sattasathuchana, T., Schmidt, M. W., Shen, J., Slipchenko, L., Sosonkina, M., Sundriyal, V., Tiwari, A., Galvez Vallejo, J. L., Westheimer, B., Włoch, M., Xu, P., Zahariev, F., & Gordon, M. S.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2020-04-16
Volume
152
Issue
15
Pages
154102-154102
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/5.0005188
OpenAlex
W3017260797
Cited by
1,443
References
184
FWCI
75.53
Type
journal article
Language
en
Open access
bronze

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CoChat. (2026). Citation check: Recent developments in the general atomic and molecular electronic structure system. https://app.cochat.ai/papers/10.1063/5.0005188
The paper
Barca, G. M. J., Bertoni, C., Carrington, L., Datta, D., De Silva, N., Deustua, J. E., Fedorov, D. G., Gour, J. R., Gunina, A. O., Guidez, E., Harville, T., Irle, S., Ivanic, J., Kowalski, K., Leang, S. S., Li, H., Li, W., Lutz, J. J., Magoulas, I., . . . Gordon, M. S. (2020). Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics. https://doi.org/10.1063/5.0005188

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.