PSI4 1.4: Open-source software for high-throughput quantumchemistry

PSI4 is a free and open-source ab initio electronic structureprogram providing implementations of Hartree–Fock, density functional theory, many-bodyperturbation theory, configuration interaction, density cumulant theory, symmetry-adaptedperturbation theory, and coupled-cluster theory. Most of the me...

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Bibliographic Details
Published in:The Journal of chemical physics 2020-05, Vol.152 (18)
Main Authors: Smith Daniel G A, Burns, Lori A, Simmonett, Andrew C, Parrish, Robert M, Schieber, Matthew C, Galvelis Raimondas, Kraus, Peter, Kruse Holger, Di Remigio Roberto, Alenaizan Asem, James, Andrew M, Lehtola Susi, Misiewicz, Jonathon P, Scheurer Maximilian, Shaw, Robert A, Schriber, Jeffrey B, Xie, Yi, Glick, Zachary L, Sirianni, Dominic A, O’Brien Joseph Senan, Waldrop, Jonathan M, Kumar, Ashutosh, Hohenstein, Edward G, Pritchard, Benjamin P, Brooks, Bernard R, Schaefer, Henry F, Sokolov, Alexander Yu, Patkowski Konrad, DePrince A Eugene III, Bozkaya Uğur, King, Rollin A, Evangelista, Francesco A, Turney, Justin M, David, Sherrill C
Format: Article
Language:English
Subjects:
Computation
Configuration interaction
Density functional theory
Freeware
Interoperability
Open source software
Physics
Post-production processing
Quantum chemistry
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Description
Summary:PSI4 is a free and open-source ab initio electronic structureprogram providing implementations of Hartree–Fock, density functional theory, many-bodyperturbation theory, configuration interaction, density cumulant theory, symmetry-adaptedperturbation 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++ andPython, 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 tomost of PSI4’s core functionalities via Python. Job specification may be passedusing The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format,facilitating interoperability. A rewrite of our top-level computation driver, andconcomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes thelatest version of PSI4 well suited to distributed computation of large numbers ofindependent tasks. The project has fostered the development of independent softwarecomponents that may be reused in other quantum chemistry programs.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0006002