Title
Data for Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities
Published Date
2021-05-07
Authors
Group
University of Minnesota Chemistry Department Goodpaster Lab
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.
Funding information
Sponsorship:
DE-FG02-17ER16362; DE-AC02-05CH11231; MSI; NMGC
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).
License
CC0 1.0 Universal
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,
https://doi.org/10.13020/3dwv-wv71.