Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
- Creators
- Parrish, Robert M.
- Sokolov, Alexander Yu.
Abstract
4 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.
Additional Information
© 2017 American Chemical Society. Received: February 17, 2017; Published: May 10, 2017. We are grateful to the contributors of all earlier versions of the Psi program. Brandon Bakr provided Figure 2, and Michael Zott provided a figure element for the TOC. Several of the coauthors 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; by the U.S. Department of Energy through grants DE-SC0015512 and DE-SC0016004; and by the U.S. Department of Defense through an HPCMP Applications Software Initiative (HASI) grant. 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 CM1405). R.D.R. acknowledges support from the Research Council of Norway through a Centre of Excellence Grant (Grant 179568/V30). J.F.G. acknowledges the postdoctoral fellowship P2ELP2_155351 from the Swiss NSF. The authors thank Prof. Stefan Grimme for consultations in validating HF-3c and PBEh-3c. The authors declare no competing financial interest.Attached Files
Accepted Version - acs_2Ejctc_2E7b00174.pdf
Accepted Version - nihms-1625530.pdf
Files
Name | Size | Download all |
---|---|---|
md5:fd173beeca40b74e8ba9b0e47126c88f
|
4.6 MB | Preview Download |
md5:b2e4af67a02b8c219e20cee11b15dbfb
|
813.7 kB | Preview Download |
Additional details
- PMCID
- PMC7495355
- Eprint ID
- 77457
- DOI
- 10.1021/acs.jctc.7b00174
- Resolver ID
- CaltechAUTHORS:20170515-125238896
- ACI-1147843
- NSF
- CHE-1300497
- NSF
- CHE-1351978
- NSF
- CHE-1361178
- NSF
- ACI-1449723
- NSF
- ACI-1450169
- NSF
- ACI-1465149
- NSF
- CHE-1566192
- NSF
- ACI-1609842
- NSF
- DE-SC0015512
- Department of Energy (DOE)
- DE-SC0016004
- Department of Energy (DOE)
- Department of Defense (DOD)
- 114Z786
- Türkiye Bilimsel ve Teknolojik Araştırma Kurumu (TÜBİTAK)
- CM1405
- European Cooperation in Science and Technology
- 179568/V30
- Research Council of Norway
- P2ELP2_155351
- Swiss National Science Foundation (SNSF)
- Created
-
2017-05-15Created from EPrint's datestamp field
- Updated
-
2022-03-25Created from EPrint's last_modified field