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Q‐Chem: an engine for innovation
Author(s) -
Krylov Anna I.,
Gill Peter M.W.
Publication year - 2012
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1122
Subject(s) - variety (cybernetics) , interface (matter) , workstation , computer science , software , computational science , excited state , wave function , generator (circuit theory) , electronic structure , computational chemistry , chemistry , physics , atomic physics , quantum mechanics , operating system , artificial intelligence , power (physics) , bubble , maximum bubble pressure method
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