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Psi4: an open‐source ab initio electronic structure program
Author(s) -
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
Publication year - 2011
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.93
Subject(s) - python (programming language) , scripting language , computer science , license , computation , coupled cluster , software , ab initio , quantum computer , computational science , electronic structure , density functional theory , mit license , quantum , programming language , chemistry , computational chemistry , operating system , physics , quantum mechanics , molecule
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