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
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 available | May 7 2021 |
|---|---|
| Publisher | Data Repository for the University of Minnesota |
| Date of data production | Jul 2019 - Apr 2021 |