Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify…

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  U.S. Department of Defense
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  European Cooperation in Science and Technology

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  Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

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  Türkiye Bilimsel ve Teknolojik Araştırma Kurumu

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  Norges Forskningsråd

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  Division of Chemistry

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  Basic Energy Sciences

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  Division of Advanced Cyberinfrastructure

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