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
Graham, D. S. (Creator), Wen, X. (Creator), Chulhai, D. (Creator), Goodpaster, J. D. (Creator) (2019). Data for "Ground State Absolutely Localized WF-in-DFT Embedding Energies". Data Repository for the University of Minnesota. 10.13020/r7c0-2x97