Data for "Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems"
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2018-08
2019-11
2019-11
Date completed
2019-11
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Title
Data for "Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems"
Published Date
2019-11-27
Author Contact
Goodpaster, Jason
jgoodpas@umn.edu
jgoodpas@umn.edu
Type
Dataset
Simulation Data
Other Dataset
Simulation Data
Other Dataset
Abstract
All output and relevant molden orbital files for 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. Relevant molpro orbital files are stored in molden format.
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Funding information
DE-FG02-17ER16362
MSI
NMGC
NERSC
DE-AC02-05CH11231
MSI
NMGC
NERSC
DE-AC02-05CH11231
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Graham, Daniel; Wen, Xuelan; Chulhai, Dhabih; Goodpaster, Jason. (2019). Data for "Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems". Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/r7c0-2x97.
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201910GSEmbeddingData.zip
2019GSEmbeddingData
(8.42 MB)
README.txt
README
(5.66 KB)
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