Research output per year
Research output per year
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
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 available | 2019 |
|---|---|
| Publisher | Data Repository for the University of Minnesota |
| Date of data production | Aug 2018 - Nov 2019 |
Research output
- 1 Article
-
Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems
Graham, D. S., Wen, X., Chulhai, D. V. & Goodpaster, J. D., Apr 14 2020, In: Journal of Chemical Theory and Computation. 16, 4, p. 2284-2295 12 p.Research output: Contribution to journal › Article › peer-review
3 Scopus citations