PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

• Type of Material: Article
• Authors: Robert M. Parrish, Georgia Institute of Technology; Lori A. Burns, Georgia Institute of Technology; Daniel G. A. Smith, Georgia Institute of Technology; Andrew C. Simmonett, National Heart, Lung and Blood Institute; A. Eugene DePrince, Florida State University; Edward G. Hohenstein, City College of New York; Ugur Bozkaya, Hacettepe University; Alexander Yu Sokolov, California Institute of Technology; Roberto Di Remigio, Arctic University of Norwar; Ryan M. Richard, Georgia Institute of Technology; Jerome F. Gonthier, Georgia Institute of Technology; Andrew M. James, Virginia Tech; Harley R. McAlexander, Virginia Tech; Ashutosh Kumar, Virginia Tech; Masaaki Saitow, Rikkyo University; Xiao Wang, Virginia Tech; Benjamin P. Pritchard, Georgia Institute of Technology; Verma Prakash, Emory University; Henry F. Schaefer, University of Georgia; Konrad Patkowski, Auburn University; Rollin a. King, Bethel University; Edward F. Valeev, Virginia Tech; Francesco Evangelista, Emory University; Justin M. Turney, University of Georgia; T. Daniel Crawford, Virginia Tech; C. David Sherrill, Georgia Institute of Technology
• Language: English
• Date: 2017-07-01
• Publisher: ACS Publications
• Publication Version: Author Accepted Manuscript (After Peer Review)
• Copyright Statement: © 2017 American Chemical Society.
• Final Published Version (URL): http://dx.doi.org/10.1021/acs.jctc.7b00174
• Title of Journal or Parent Work: Journal of Chemical Theory
• Volume: 13
• Issue: 7
• Start Page: 3185
• End Page: 3197
• Grant/Funding Information: Several of the co-authors have been supported in their development of Psi4 and affiliated projects by the U.S. National Science Foundation, through grants ACI-1147843, CHE-1300497, CHE-1351978, CHE-1361178, ACI-1449723, ACI-1450169, ACI-1465149, CHE-1566192, and ACI-1609842;; U. B. acknowledges support from the Scientific and Technological Research Council of Turkey (Grant No. TUBITAK-114Z786) and the European Cooperation in Science and Technology (Grant No. CM1405).; R. D. R. acknowledges support from the Research Council of Norway through a Centre of Excellence Grant (Grant No. 179568/V30).; J. F. G. acknowledges the postdoctoral fellowship No P2ELP2_155351 from the Swiss NSF.; By the U.S. Department of Energy through grants DE-SC0015512 and DE-SC0016004; and by the U.S. Department of Defense through a HPCMP Applications Software Initiative (HASI) grant.
• Keywords: Science & Technology; Adapted pertubation theory; Coupled clusters; Chemistry; Symmetry breaking; Cumulant functional theory; Chemistry, Physical; Correlated calculations; Interaction energies; Frozen natural orbitals; Physics, Atomic, Molecular & Chemical; 2-Electron integrals; Fragment potential method; Physics; Physical Sciences
• Research Categories: Chemistry, Biochemistry; Engineering, Chemical; Engineering, Biomedical; Computer Science; Biology, Molecular

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.