Data for "Ground State Absolutely Localized WF-in-DFT Embedding Energies"

Dataset

Description

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.

Funding information
Sponsorship: DE-FG02-17ER16362; MSI; NMGC; NERSC; DE-AC02-05CH11231
Date made available2019
PublisherData Repository for the University of Minnesota
Date of data productionAug 2018 - Nov 2019

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