Data for Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities
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Collection period
2019-07
2021-04
2021-04
Date completed
2021-05
Date updated
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Title
Data for Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities
Published Date
2021-05-07
Author Contact
Goodpaster, Jason D
jgoodpas@umn.edu
jgoodpas@umn.edu
Type
Dataset
Simulation Data
Other Dataset
Simulation Data
Other Dataset
Abstract
All relevant output files for open-shell ground state Huzinaga embedding WF-in-DFT energy calculations.
Description
Geometry files are stored in xyz format. Geometries are optimized using the method defined within the accompanying text. QSoME output files are stored as out files and readable in ascii text format.
Referenced by
Graham, D. S., Wen, X., Chulhai, D. V., & Goodpaster, J. D. (2022). Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities. The Journal of Chemical Physics, 156(5).
https://doi.org/10.1063/5.0076493
https://doi.org/10.1063/5.0076493
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DE-FG02-17ER16362
DE-AC02-05CH11231
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NMGC
DE-AC02-05CH11231
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NMGC
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Suggested citation
Graham, Daniel S; Wen, Xuelan; Chulhai, Dhabih V; Goodpaster, Jason D. (2021). Data for Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/3dwv-wv71.
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2021_openShellHuzinagaPaper.zip
Zipped folder with relevant output files
(4.25 MB)
README.txt
Description of data
(23.44 KB)
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