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Coupled-cluster techniques for computational chemistry: The CFOUR program package.
Metadata
Journaljournal of chemical physics2.991Date
2020-Jun-07
Type
Journal Article
Volume
2020-Jun-07 / 152 : 214108
Author
Matthews DA 1, Cheng L 2, Harding ME 3, Lipparini F 4, Stopkowicz S 5, Jagau TC 6, Szalay PG 7, Gauss J 5, Stanton JF 8
Affiliation
  • 2. Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
  • 3. Institut für Physikalische Chemie, Karlsruher Institut für Technologie (KIT), Kaiserstr. 12, D-76131 Karlsruhe, Germany.
  • 4. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, I-56124 Pisa, Italy.
  • 5. Department Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany.
  • 6. Department of Chemistry, University of Munich (LMU), Butenandtstr. 5-13, D-81377 Munich, Germany.
  • 7. ELTE Eötvös Loránd University, Institute of Chemistry, Pázmány Péter sétány 1/A, H-1117 Budapest, Hungary.
  • 8. Quantum Theory Project, Departments of Chemistry and Physics, University of Florida, Gainesville, Florida 32611, USA.
Doi
PMIDMESH
Abstract
An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the evolution of the program since its inception in 1989, a comprehensive presentation is given of its well-known capabilities for high-level coupled-cluster theory and its application to molecular properties. Subsequent to this generally well-known background information, much of the remaining content focuses on lesser-known capabilities of CFOUR, most of which have become available to the public only recently or will become available in the near future. Each of these new features is illustrated by a representative example, with additional discussion targeted to educating users as to classes of applications that are now enabled by these capabilities. Finally, some speculation about future directions is given, and the mode of distribution and support for CFOUR are outlined.
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J Chem Physjournal of chemical physics
Metadata
LocationUnited States
FromAMER INST PHYSICS

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