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Q-Chem: an engine for innovation

Krylov, Anna I. ; Gill, Peter M.W.

Wiley interdisciplinary reviews. Computational molecular science, 2013-05, Vol.3 (3), p.317-326 [Periódico revisado por pares]

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Título:
Q-Chem: an engine for innovation
Autor: Krylov, Anna I. ; Gill, Peter M.W.
Assuntos: Computational chemistry ; Computer applications ; Electronic structure ; Functionals ; Innovation ; Innovations ; Methods ; Quantum chemistry ; Workstations
É parte de: Wiley interdisciplinary reviews. Computational molecular science, 2013-05, Vol.3 (3), p.317-326
Notas: ark:/67375/WNG-QLTW26V5-F
istex:2FEC80CE6075E720C19B535E1B46E56D0B1DF0C0
ArticleID:WCMS1122
Descrição: Q‐Chem is a general‐purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on regular laboratory workstations using density functional and wave‐function‐based approaches. It features an integrated graphical interface and input generator, a large selection of functionals and correlation approaches including methods for electronically excited states and open‐shell systems. In addition to serving the computational chemistry community, Q‐Chem also provides an excellent development platform. © 2012 John Wiley & Sons, Ltd. This article is categorized under: Software > Quantum Chemistry
Editor: Hoboken, USA: John Wiley & Sons, Inc
Idioma: Inglês

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