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 fr...

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Published in	The Journal of chemical physics Vol. 152; no. 15; pp. 154102 - 154127
Main Authors	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.
Format	Journal Article
Language	English
Published	United States American Institute of Physics 21.04.2020 American Institute of Physics (AIP)
Subjects	Accelerators ATOMIC AND MOLECULAR PHYSICS computational chemistry software Electronic structure GAMESS General Atomic and Molecular Electronic Structure System Graphics processing units Molecular orbitals Molecular structure Perturbation theory Power consumption quantum chemistry
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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.
AbstractList	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. 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.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.
Author	Ruedenberg, Klaus Guidez, Emilie Sosonkina, Masha Xu, Peng Gordon, Mark S. Irle, Stephan Ivanic, Joe Mironov, Vladimir Poole, David Gunina, Anastasia O. Piecuch, Piotr Kowalski, Karol Włoch, Marta Li, Wei Roskop, Luke B. Barca, Giuseppe M. J. De Silva, Nuwan Lutz, Jesse J. Zahariev, Federico Sattasathuchana, Tosaporn Tiwari, Ananta Pham, Buu Q. Nakata, Hiroya Datta, Dipayan Shen, Jun Mato, Joani Gour, Jeffrey R. Carrington, Laura Fedorov, Dmitri G. Slipchenko, Lyudmila Pruitt, Spencer R. Li, Hui Leang, Sarom S. Galvez Vallejo, Jorge L. Deustua, J. Emiliano Harville, Taylor Schmidt, Michael W. Sundriyal, Vaibhav Bertoni, Colleen Magoulas, Ilias Rendell, Alistair P. Westheimer, Bryce
Author_xml	– sequence: 1 givenname: Giuseppe M. J. surname: Barca fullname: Barca, Giuseppe M. J. organization: Research School of Computer Science, Australian National University – sequence: 2 givenname: Colleen surname: Bertoni fullname: Bertoni, Colleen organization: Argonne Leadership Computing Facility, Argonne National Laboratory – sequence: 3 givenname: Laura surname: Carrington fullname: Carrington, Laura organization: EP Analytics – sequence: 4 givenname: Dipayan surname: Datta fullname: Datta, Dipayan organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 5 givenname: Nuwan surname: De Silva fullname: De Silva, Nuwan organization: Department of Physical and Biological Sciences, Western New England University – sequence: 6 givenname: J. Emiliano surname: Deustua fullname: Deustua, J. Emiliano organization: Department of Chemistry, Michigan State University – sequence: 7 givenname: Dmitri G. surname: Fedorov fullname: Fedorov, Dmitri G. organization: Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST) – sequence: 8 givenname: Jeffrey R. surname: Gour fullname: Gour, Jeffrey R. organization: Microsoft – sequence: 9 givenname: Anastasia O. surname: Gunina fullname: Gunina, Anastasia O. organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 10 givenname: Emilie surname: Guidez fullname: Guidez, Emilie organization: Department of Chemistry, University of Colorado Denver – sequence: 11 givenname: Taylor surname: Harville fullname: Harville, Taylor organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 12 givenname: Stephan surname: Irle fullname: Irle, Stephan organization: Computational Science and Engineering Division, Oak Ridge National Laboratory – sequence: 13 givenname: Joe surname: Ivanic fullname: Ivanic, Joe organization: Advanced Biomedical Computational Science, Frederick National Laboratory for Cancer Research – sequence: 14 givenname: Karol surname: Kowalski fullname: Kowalski, Karol organization: Physical Sciences Division, Battelle, Pacific Northwest National Laboratory – sequence: 15 givenname: Sarom S. surname: Leang fullname: Leang, Sarom S. organization: EP Analytics – sequence: 16 givenname: Hui surname: Li fullname: Li, Hui organization: Department of Chemistry, University of Nebraska – sequence: 17 givenname: Wei surname: Li fullname: Li, Wei organization: School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University – sequence: 18 givenname: Jesse J. surname: Lutz fullname: Lutz, Jesse J. organization: Center for Computing Research, Sandia National Laboratories – sequence: 19 givenname: Ilias surname: Magoulas fullname: Magoulas, Ilias organization: Department of Chemistry, Michigan State University – sequence: 20 givenname: Joani surname: Mato fullname: Mato, Joani organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 21 givenname: Vladimir surname: Mironov fullname: Mironov, Vladimir organization: Department of Chemistry, Lomonosov Moscow State University – sequence: 22 givenname: Hiroya surname: Nakata fullname: Nakata, Hiroya organization: Kyocera Corporation, Research Institute for Advanced Materials and Devices – sequence: 23 givenname: Buu Q. surname: Pham fullname: Pham, Buu Q. organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 24 givenname: Piotr surname: Piecuch fullname: Piecuch, Piotr organization: 22530 Charlesina Dr., Rochester, Michigan 48306, USA – sequence: 25 givenname: David surname: Poole fullname: Poole, David organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 26 givenname: Spencer R. surname: Pruitt fullname: Pruitt, Spencer R. organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 27 givenname: Alistair P. surname: Rendell fullname: Rendell, Alistair P. organization: Research School of Computer Science, Australian National University – sequence: 28 givenname: Luke B. surname: Roskop fullname: Roskop, Luke B. organization: Cray Inc., a Hewlett Packard Enterprise Company – sequence: 29 givenname: Klaus surname: Ruedenberg fullname: Ruedenberg, Klaus organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 30 givenname: Tosaporn surname: Sattasathuchana fullname: Sattasathuchana, Tosaporn organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 31 givenname: Michael W. surname: Schmidt fullname: Schmidt, Michael W. organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 32 givenname: Jun surname: Shen fullname: Shen, Jun organization: Department of Chemistry, Michigan State University – sequence: 33 givenname: Lyudmila surname: Slipchenko fullname: Slipchenko, Lyudmila organization: Department of Chemistry, Purdue University – sequence: 34 givenname: Masha surname: Sosonkina fullname: Sosonkina, Masha organization: Department of Computational Modeling and Simulation Engineering, Old Dominion University – sequence: 35 givenname: Vaibhav surname: Sundriyal fullname: Sundriyal, Vaibhav organization: Department of Computational Modeling and Simulation Engineering, Old Dominion University – sequence: 36 givenname: Ananta surname: Tiwari fullname: Tiwari, Ananta organization: EP Analytics – sequence: 37 givenname: Jorge L. surname: Galvez Vallejo fullname: Galvez Vallejo, Jorge L. organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 38 givenname: Bryce surname: Westheimer fullname: Westheimer, Bryce organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 39 givenname: Marta surname: Włoch fullname: Włoch, Marta organization: 22530 Charlesina Dr., Rochester, Michigan 48306, USA – sequence: 40 givenname: Peng surname: Xu fullname: Xu, Peng organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 41 givenname: Federico surname: Zahariev fullname: Zahariev, Federico organization: Department of Chemistry and Ames Laboratory, Iowa State University – sequence: 42 givenname: Mark S. surname: Gordon fullname: Gordon, Mark S. organization: Department of Chemistry and Ames Laboratory, Iowa State University
BackLink	https://www.ncbi.nlm.nih.gov/pubmed/32321259$$D View this record in MEDLINE/PubMed https://www.osti.gov/servlets/purl/1616813$$D View this record in Osti.gov
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Snippet	A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU...
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SubjectTerms	Accelerators ATOMIC AND MOLECULAR PHYSICS computational chemistry software Electronic structure GAMESS General Atomic and Molecular Electronic Structure System Graphics processing units Molecular orbitals Molecular structure Perturbation theory Power consumption quantum chemistry
Title	Recent developments in the general atomic and molecular electronic structure system
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