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Cited by 1,083

The DOI matches its Crossref record; 41 of the 41 references it cites were found in a registry or an index.

Psi4: an open‐source ab initio electronic structure program

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·2012·WIREs Computational Molecular Science
DOI 10.1002/wcms.93
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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. This article is categorized under: Software > Quantum Chemistry

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Metadata

Authors
Turney, J. M., Simmonett, A. C., Parrish, R. M., Hohenstein, E. G., Evangelista, F. A., Fermann, J. T., Mintz, B. J., Burns, L. A., Wilke, J. J., Abrams, M. L., Russ, N. J., Leininger, M. L., Janssen, C. L., Seidl, E. T., Allen, W. D., Schaefer, H. F., King, R. A., Valeev, E. F., Sherrill, C. D., & Crawford, T. D.
Venue
WIREs Computational Molecular Science
Publisher
Wiley
Published
2011-10-31
Volume
2
Issue
4
Pages
556-565
ISSN
  • 1759-0876 (ISSN-L)
  • 1759-0884
DOI
10.1002/wcms.93
OpenAlex
W1989474096
Cited by
1,083
References
41
FWCI
19.81
Type
journal article
Language
en
Open access
closed

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