PSI4 1.4: Open-source software for high-throughput quantum chemistry

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 III, Henry F.; Sokolov, Alexander Yu.; Patkowski, Konrad; DePrince III, A. Eugene; Bozkaya, Uğur; King, Rollin A.; Evangelista, Francesco A.; Turney, Justin M.; Crawford, T. Daniel; Sherrill, C. David

doi:10.1063/5.0006002

Title: PSI4 1.4: Open-source software for high-throughput quantum chemistry

Abstract

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. We announce 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.

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Molecular Sciences Software Inst., Blacksburg, VA (United States)
Georgia Inst. of Technology, Atlanta, GA (United States)
National Inst. of Health (NIH), Bethesda, MD (United States). National Heart, Lung and Blood Inst.
Acellera Labs, Barcelona (Spain)
Curtin Univ., Perth, WA (Australia)
Czech Academy of Sciences (Czech Republic)
The Arctic Univ. of Norway (Norway)
Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
Univ. of Helsinki (Finland)
Univ. of Georgia, Athens, GA (United States)
Heidelberg Univ. (Germany)
RMIT Univ., Melbourne, VIC (Australia)
Auburn Univ., AL (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford PULSE Inst.
The Ohio State Univ., Columbus, OH (United States)
Florida State Univ., Tallahassee, FL (United States)
Hacettepe Univ., Ankara (Turkey)
Bethel Univ., St. Paul, MN (United States)
Emory Univ., Atlanta, GA (United States)
Molecular Sciences Software Inst., Blacksburg, VA (United States); Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)

Publication Date:: Wed May 13 00:00:00 EDT 2020

Research Org.:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Org.:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES); Exascale Computing Project; USDOE National Nuclear Security Administration (NNSA); Scientific and Technological Research Council of Turkey (TUBITAK); European Cooperation in Science and Technology; National Institutes of Health (NIH); National Heart, Lung and Blood Institute (NHLBI); European Regional Development Fund (ERDF); Academy of Finland; Research Council of Norway; Forrest Research Foundation; Australian Government; Open Force Field Consortium and Initiative

OSTI Identifier:: 1638154

Alternate Identifier(s):: OSTI ID: 1618378

Grant/Contract Number:: AC02-76SF00515; TUBITAK-114Z786; TUBITAK-116Z506; TUBITAK-118Z916; CHE-1351978; ACI-1449723; CHE-1566192; ACI-1609842; CHE-1661604; CHE-1554354; CHE-1504217; ACI-1547580; CHE-1900420; SC0018412; SC0016004; 17-SC-20-SC; AL-18-380-057; CM1405

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 152; Journal Issue: 18; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING; Electronic Structure Software; Quantum chemistry; Theoretical computer science; Density functional theory; Configuration interaction; Coupled-cluster methods; Programming languages; Computer software; Computer programming; Perturbation theory

Citation Formats


                    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 III, Henry F., Sokolov, Alexander Yu., Patkowski, Konrad, DePrince III, A. Eugene, Bozkaya, Uğur, King, Rollin A., Evangelista, Francesco A., Turney, Justin M., Crawford, T. Daniel, and Sherrill, C. David. PSI4 1.4: Open-source software for high-throughput quantum chemistry.  United States: N. p., 2020. 
Web.  doi:10.1063/5.0006002.

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                    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 III, Henry F., Sokolov, Alexander Yu., Patkowski, Konrad, DePrince III, A. Eugene, Bozkaya, Uğur, King, Rollin A., Evangelista, Francesco A., Turney, Justin M., Crawford, T. Daniel, & Sherrill, C. David. PSI4 1.4: Open-source software for high-throughput quantum chemistry.  United States.  https://doi.org/10.1063/5.0006002

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                    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 III, Henry F., Sokolov, Alexander Yu., Patkowski, Konrad, DePrince III, A. Eugene, Bozkaya, Uğur, King, Rollin A., Evangelista, Francesco A., Turney, Justin M., Crawford, T. Daniel, and Sherrill, C. David. Wed .  
"PSI4 1.4: Open-source software for high-throughput quantum chemistry".  United States.  https://doi.org/10.1063/5.0006002.  https://www.osti.gov/servlets/purl/1638154.

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@article{osti_1638154,

  title        = {PSI4 1.4: Open-source software for high-throughput quantum chemistry},

  author       = {Smith, Daniel G.  A. and Burns, Lori A. and Simmonett, Andrew C. and Parrish, Robert M. and Schieber, Matthew C. and Galvelis, Raimondas and Kraus, Peter and Kruse, Holger and Di Remigio, Roberto and Alenaizan, Asem and James, Andrew M. and Lehtola, Susi and Misiewicz, Jonathon P. and Scheurer, Maximilian and Shaw, Robert A. and Schriber, Jeffrey B. and Xie, Yi and Glick, Zachary L. and Sirianni, Dominic A. and O’Brien, Joseph Senan and Waldrop, Jonathan M. and Kumar, Ashutosh and Hohenstein, Edward G. and Pritchard, Benjamin P. and Brooks, Bernard R. and Schaefer III, Henry F. and Sokolov, Alexander Yu. and Patkowski, Konrad and DePrince III, A. Eugene and Bozkaya, Uğur and King, Rollin A. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David},

  abstractNote = {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. We announce 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.},

  doi          = {10.1063/5.0006002},

  journal      = {Journal of Chemical Physics},

  number       = 18,

  volume       = 152,

  place        = {United States},

  year         = {Wed May 13 00:00:00 EDT 2020},

  month        = {Wed May 13 00:00:00 EDT 2020}

}

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Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes
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i-PI 2.0: A universal force engine for advanced molecular simulations
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The density matrix renormalization group for ab initio quantum chemistry
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Quasirelativistic theory. II. Theory at matrix level
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Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximation
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Can Density Cumulant Functional Theory Describe Static Correlation Effects?
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On the convergence of Z-averaged perturbation theory
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Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4+
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Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions
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Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t ₁ -Transformed Hamiltonian
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Combining active-space coupled-cluster methods with moment energy corrections via the CC( P ; Q ) methodology, with benchmark calculations for biradical transition states
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Evaluation of Molecular Polarizability and of Intensity Carrying Modes Contributions in Circular Dichroism Spectroscopies
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Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
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Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
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Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding
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Curing basis set overcompleteness with pivoted Cholesky decompositions
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P si 4N um P y : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
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Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
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The heat of formation of NCO
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Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory
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Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
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LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library
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A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning
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Consistent structures and interactions by density functional theory with small atomic orbital basis sets
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The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
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An open-shell restricted Hartree—Fock perturbation theory based on symmetric spin orbitals
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A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems
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Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals
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Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
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Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization
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Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions
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Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods
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Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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Evaluation of Molecular Polarizability and of Intensity Carrying Modes Contributions in Circular Dichroism Spectroscopies
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Accurate reproduction of strongly repulsive interatomic potentials
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A companion perturbation theory for state-specific multireference coupled cluster methods
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A state‐selective multireference coupled‐cluster theory employing the single‐reference formalism
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Strongly Constrained and Appropriately Normed Semilocal Density Functional
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Density cumulant functional theory: The DC-12 method, an improved description of the one-particle density matrix
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Accurate Electron Affinities from the Extended Koopmans’ Theorem Based on Orbital-Optimized Methods
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Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science
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Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
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Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory
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Perturbative triples corrections in state-specific multireference coupled cluster theory
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Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian
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Validating additive correction schemes against gradient‐based extrapolations
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A polarizable continuum model for molecules at spherical diffuse interfaces
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Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations
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adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
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Corrected small basis set Hartree-Fock method for large systems
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Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller–Plesset Perturbation Theory
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Symmetry-adapted perturbation theory of intermolecular forces: Symmetry-adapted perturbation theory
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Multiple basis sets in calculations of triples corrections in coupled-cluster theory
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The MRCC program system: Accurate quantum chemistry from water to proteins
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Algebraic-diagrammatic construction propagator approach to molecular response properties
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HTMD: High-Throughput Molecular Dynamics for Molecular Discovery
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In pursuit of the ab initio limit for conformational energy prototypes
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Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals
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High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing
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Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory
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Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
journal, August 1988

The implementation of the multireference coupled‐cluster method based on the single‐reference formalism
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Ab initio quantum chemistry using the density matrix renormalization group
journal, March 1999

The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions
journal, October 2017