Title
Psi4: An Open-source Ab Initio Electronic Structure Program
Document Type
Article
Abstract
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.
Department(s)
Chemistry
Publication Title
Wiley Interdisciplinary Reviews: Computational Molecular Science
Volume
2
Issue
4
First Page
556
Last Page
565
Publication Date
7-1-2012
DOI
10.1002/wcms.93
ISSN
17590876
E-ISSN
17590884
Recommended Citation
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.; and King, Rollin A., "Psi4: An Open-source Ab Initio Electronic Structure Program" (2012). Chemistry Faculty Publications. 27.
https://spark.bethel.edu/chemistry-faculty/27
Comments
The first ten authors and Bethel author, Rollin King, are listed in this record. See full list of authors in WIREs, 2012, Volume 2, Issue 4, 556-565. https://doi.org/10.1002/wcms.93