Recent developments in the general atomic and molecular electronic structure system
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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Journal of Chemical Physics
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Journal of Chemical Physics
76 publications, 10.95%
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Journal of Physical Chemistry A
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Journal of Physical Chemistry A
51 publications, 7.35%
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Journal of Chemical Theory and Computation
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Journal of Chemical Theory and Computation
40 publications, 5.76%
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Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics
38 publications, 5.48%
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Molecules
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Molecules
14 publications, 2.02%
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Molecular Physics
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Molecular Physics
14 publications, 2.02%
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International Journal of Quantum Chemistry
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International Journal of Quantum Chemistry
13 publications, 1.87%
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Journal of Physical Chemistry B
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Journal of Physical Chemistry B
13 publications, 1.87%
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Journal of Computational Chemistry
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Journal of Computational Chemistry
12 publications, 1.73%
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International Journal of Molecular Sciences
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International Journal of Molecular Sciences
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Journal of Molecular Liquids
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Journal of Molecular Liquids
10 publications, 1.44%
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Journal of Physical Chemistry Letters
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Journal of Physical Chemistry Letters
10 publications, 1.44%
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Journal of Molecular Structure
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Journal of Molecular Structure
9 publications, 1.3%
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ACS Omega
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ACS Omega
9 publications, 1.3%
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Journal of Chemical Information and Modeling
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Journal of Chemical Information and Modeling
8 publications, 1.15%
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Journal of Molecular Modeling
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Journal of Molecular Modeling
6 publications, 0.86%
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Chemical Physics Letters
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Chemical Physics Letters
6 publications, 0.86%
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Physical Review A
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Physical Review A
5 publications, 0.72%
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Wiley Interdisciplinary Reviews: Computational Molecular Science
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Wiley Interdisciplinary Reviews: Computational Molecular Science
5 publications, 0.72%
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Journal of Physical Chemistry C
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Journal of Physical Chemistry C
5 publications, 0.72%
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Computational and Theoretical Chemistry
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Computational and Theoretical Chemistry
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European Physical Journal D
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European Physical Journal D
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Chemistry - A European Journal
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Chemistry - A European Journal
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Journal of Quantitative Spectroscopy and Radiative Transfer
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Journal of Quantitative Spectroscopy and Radiative Transfer
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Journal of Organic Chemistry
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Journal of Organic Chemistry
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Scientific Reports
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Scientific Reports
4 publications, 0.58%
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Journal of Chemical Education
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Journal of Chemical Education
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Polyhedron
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Polyhedron
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Dyes and Pigments
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Dyes and Pigments
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American Chemical Society (ACS)
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American Chemical Society (ACS)
183 publications, 26.37%
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Elsevier
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Elsevier
114 publications, 16.43%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
79 publications, 11.38%
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Wiley
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Wiley
62 publications, 8.93%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
58 publications, 8.36%
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Springer Nature
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Springer Nature
51 publications, 7.35%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
41 publications, 5.91%
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Taylor & Francis
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Taylor & Francis
18 publications, 2.59%
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American Physical Society (APS)
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American Physical Society (APS)
11 publications, 1.59%
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IOP Publishing
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IOP Publishing
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Pleiades Publishing
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Pleiades Publishing
8 publications, 1.15%
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National Academy of Sciences of Ukraine (Co. LTD Ukrinformnauka) (Publications)
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National Academy of Sciences of Ukraine (Co. LTD Ukrinformnauka) (Publications), 3, 0.43%
National Academy of Sciences of Ukraine (Co. LTD Ukrinformnauka) (Publications)
3 publications, 0.43%
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F1000 Research
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F1000 Research
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IOS Press
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IOS Press
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International Union of Crystallography (IUCr)
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International Union of Crystallography (IUCr)
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Korean Society of Industrial Engineering Chemistry
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Korean Society of Industrial Engineering Chemistry, 2, 0.29%
Korean Society of Industrial Engineering Chemistry
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Annual Reviews
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Annual Reviews
2 publications, 0.29%
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The Chemical Society of Japan
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The Chemical Society of Japan
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National Library of Serbia
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National Library of Serbia
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Pharmaceutical Society of Japan
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Pharmaceutical Society of Japan
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World Scientific
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World Scientific
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Physical Society of Japan
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Physical Society of Japan
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SAGE
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SAGE
1 publication, 0.14%
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Frontiers Media S.A.
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Frontiers Media S.A.
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Japan Society of Applied Physics
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Japan Society of Applied Physics
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Walter de Gruyter
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Walter de Gruyter
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Scientific Publishers
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Scientific Publishers, 1, 0.14%
Scientific Publishers
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Compuscript, Ltd."
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Compuscript, Ltd.", 1, 0.14%
Compuscript, Ltd."
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Canadian Science Publishing
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Canadian Science Publishing
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- Barca, Giuseppe M
- Datta, Dipayan
- De Silva, Nuwan
- Deustua, J Emiliano
- Fedorov, Dmitri G
- Gordon, Mark S
- Guidez, Emilie B
- Gunina, Anastasia O
- Irle, Stephan
- Ivanic, Joe
- Kowalski, Karol J
- Magoulas, Ilias
- Mironov, Vladimir A
- Piecuch, Piotr
- Shen, Jun
- Slipchenko, Lyudmila V
- Westheimer, Bryce M
- Zahariev, Federico E