TY - JOUR
T1 - P SI4 1.4
T2 - Open-source software for high-throughput quantum chemistry
AU - Smith, Daniel G.A.
AU - Burns, Lori A.
AU - Simmonett, Andrew C.
AU - Parrish, Robert M.
AU - Schieber, Matthew C.
AU - Galvelis, Raimondas
AU - Kraus, Peter
AU - Kruse, Holger
AU - Di Remigio, Roberto
AU - Alenaizan, Asem
AU - James, Andrew M.
AU - Lehtola, Susi
AU - Misiewicz, Jonathon P.
AU - Scheurer, Maximilian
AU - Shaw, Robert A.
AU - Schriber, Jeffrey B.
AU - Xie, Yi
AU - Glick, Zachary L.
AU - Sirianni, Dominic A.
AU - O'Brien, Joseph Senan
AU - Waldrop, Jonathan M.
AU - Kumar, Ashutosh
AU - Hohenstein, Edward G.
AU - Pritchard, Benjamin P.
AU - Brooks, Bernard R.
AU - Schaefer, Henry F.
AU - Sokolov, Alexander Yu
AU - Patkowski, Konrad
AU - Deprince, A. Eugene
AU - Bozkaya, Uǧur
AU - King, Rollin A.
AU - Evangelista, Francesco A.
AU - Turney, Justin M.
AU - Crawford, T. Daniel
AU - Sherrill, C. David
N1 - Publisher Copyright:
© 2020 Author(s).
PY - 2020/5/14
Y1 - 2020/5/14
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/85084785854
U2 - 10.1063/5.0006002
DO - 10.1063/5.0006002
M3 - Article
C2 - 32414239
AN - SCOPUS:85084785854
SN - 0021-9606
VL - 152
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
IS - 18
M1 - 184108
ER -
