Psi4: an open-source ab initio electronic structure program

The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and coupled cluster. The program is written entirely in C++ and relies on a new infrastructure that has been designed to permit high‐efficiency computa...

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Vydáno v:Wiley interdisciplinary reviews. Computational molecular science Ročník 2; číslo 4; s. 556 - 565
Hlavní autoři: Turney, Justin M., Simmonett, Andrew C., Parrish, Robert M., Hohenstein, Edward G., Evangelista, Francesco A., Fermann, Justin T., Mintz, Benjamin J., Burns, Lori A., Wilke, Jeremiah J., Abrams, Micah L., Russ, Nicholas J., Leininger, Matthew L., Janssen, Curtis L., Seidl, Edward T., Allen, Wesley D., Schaefer, Henry F., King, Rollin A., Valeev, Edward F., Sherrill, C. David, Crawford, T. Daniel
Médium: Journal Article
Jazyk:angličtina
Vydáno: Hoboken, USA John Wiley & Sons, Inc 01.07.2012
Wiley Subscription Services, Inc
Wiley
Témata:
Chemistry
Mathematical & Computational Biology
ISSN:1759-0876, 1759-0884
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Popis
Shrnutí:The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and coupled cluster. The program is written entirely in C++ and relies on a new infrastructure that has been designed to permit high‐efficiency computations of both standard and emerging electronic structure methods on conventional and high‐performance parallel computer architectures. Psi4 offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program's capabilities, and even to implement new functionality with moderate effort. To maximize its impact and usefulness, Psi4 is available through an open‐source license to the entire scientific community. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Software > Quantum Chemistry
Bibliografie:istex:54F284253CA4CA28BF749ECC48221FA8D238DEA3
ark:/67375/WNG-V7D4MPSW-3
ArticleID:WCMS93
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
USDOE Office of Science
None
AC05-00OR22725; AC05-00OR22750; FG02-97ER14748
ISSN:1759-0876
1759-0884
DOI:10.1002/wcms.93