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

Date completed

2021-05

Date updated

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Source information

Journal Title

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Volume Title

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

Type

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

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Funding information

DE-FG02-17ER16362
DE-AC02-05CH11231
MSI
NMGC

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Previously Published Citation

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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File View/OpenDescriptionSize
2021_openShellHuzinagaPaper.zipZipped folder with relevant output files4.25 MB
README.txtDescription of data23.44 KB

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