Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities

Dataset

Description

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
Date made availableMay 7 2021
PublisherData Repository for the University of Minnesota
Date of data productionJul 2019 - Apr 2021

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