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Psi4 1.4: open-source software for high-throughput quantum chemistry

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the...

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Main Authors: Smith, Daniel G. A. (Author) , Burns, Lori A. (Author) , Simmonett, Andrew C. (Author) , Parrish, Robert M. (Author) , Schieber, Matthew C. (Author) , Galvelis, Raimondas (Author) , Kraus, Peter (Author) , Kruse, Holger (Author) , Di Remigio, Roberto (Author) , Alenaizan, Asem (Author) , James, Andrew M. (Author) , Lehtola, Susi (Author) , Misiewicz, Jonathon P. (Author) , Scheurer, Maximilian (Author) , Shaw, Robert A. (Author) , Schriber, Jeffrey B. (Author) , Xie, Yi (Author) , Glick, Zachary L. (Author) , Sirianni, Dominic A. (Author) , O'Brien, Joseph Senan (Author) , Waldrop, Jonathan M. (Author) , Kumar, Ashutosh (Author) , Hohenstein, Edward G. (Author) , Pritchard, Benjamin P. (Author) , Brooks, Bernard R. (Author) , Schaefer, Henry F. (Author) , Sokolov, Alexander Yu (Author) , Patkowski, Konrad (Author) , DePrince, A. Eugene (Author) , Bozkaya, Ugur (Author) , King, Rollin A. (Author) , Evangelista, Francesco A. (Author) , Turney, Justin M. (Author) , Crawford, T. Daniel (Author) , Sherrill, C. David (Author)
Format: Article (Journal)
Language:English
Published: 13 May 2020
In: The journal of chemical physics
Year: 2020, Volume: 152, Issue: 18, Pages: 1-21
ISSN:1089-7690
DOI:10.1063/5.0006002
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0006002
Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0006002
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Author Notes:Daniel G.A. Smith, Lori A. Burns, Andrew C. Simmonett, Robert M. Parrish, Matthew C. Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M. James, Susi Lehtola, Jonathon P. Misiewicz, Maximilian Scheurer, Robert A. Shaw, Jeffrey B. Schriber, Yi Xie, Zachary L. Glick, Dominic A. Sirianni, Joseph Senan O'Brien, Jonathan M. Waldrop, Ashutosh Kumar, Edward G. Hohenstein, Benjamin P. Pritchard, Bernard R. Brooks, Henry F. Schaefer, Alexander Yu Sokolov, Konrad Patkowski, A. Eugene DePrince, Ugur Bozkaya, Rollin A. King, Francesco A. Evangelista, Justin M. Turney, T. Daniel Crawford, and C. David Sherrill
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Summary:PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.
Item Description:Gesehen am 07.05.2021
Physical Description:Online Resource
ISSN:1089-7690
DOI:10.1063/5.0006002

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