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Cited by 1,249

The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.

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

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Parrish, Robert M., Burns, Lori A., Smith, Daniel G. A., Simmonett, Andrew C., DePrince, A. Eugene, Hohenstein, Edward G., Bozkaya, Uğur, Sokolov, Alexander Yu., Di Remigio, Roberto, Richard, Ryan M., Gonthier, Jérôme F., James, Andrew M., McAlexander, Harley R., Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P., Verma, Prakash, Schaefer, Henry F., Patkowski, Konrad, King, Rollin A., Valeev, Edward F., Evangelista, Francesco A., Turney, Justin M., Crawford, T. Daniel, Sherrill, C. David·2017·Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.7b00174
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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.

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Authors
Parrish, R. M., Burns, L. A., Smith, D. G. A., Simmonett, A. C., DePrince, A. E., Hohenstein, E. G., Bozkaya, U., Sokolov, A. Y., Di Remigio, R., Richard, R. M., Gonthier, J. F., James, A. M., McAlexander, H. R., Kumar, A., Saitow, M., Wang, X., Pritchard, B. P., Verma, P., Schaefer, H. F., Patkowski, K., King, R. A., Valeev, E. F., Evangelista, F. A., Turney, J. M., Crawford, T. D., & Sherrill, C. D.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2017-06-06
Volume
13
Issue
7
Pages
3185-3197
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/acs.jctc.7b00174
OpenAlex
W2613386458
Cited by
1,249
References
2
FWCI
75.12
Type
journal article
Language
en
Open access
green

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