Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Document Type
Article
Abstract
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 interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.
Department(s)
Chemistry
Publication Title
Journal of Chemical Theory and Computation
Volume
13
Issue
7
First Page
3185
Last Page
3197
Publication Date
5-10-2017
DOI
10.1021/acs.jctc.7b00174
ISSN
15499618
E-ISSN
15499626
PubMed ID
28489372
Recommended Citation
Parrish, Robert M.; Burns, Lori A.; Smith, Daniel G.A.; Simmonett, Andrew C.; DePrince, A. Eugene; Hohenstein, Edward G.; Bozkaya, Ugur; Sokolov, Alexander Yu; Di Remigio, Roberto; Richard, Ryan M.; and King, Rollin A., "Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability" (2017). Chemistry Faculty Publications. 25.
https://spark.bethel.edu/chemistry-faculty/25
Comments
The first ten authors and Bethel author, Rollin King, are listed in this record. See full list of authors in the Journal of Chemical Theory and Computation. 2017, 13, 7, 3185-3197. https://doi.org/10.1021/acs.jctc.7b00174