Data for "Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems"

Graham, DanielWen, XuelanChulhai, DhabihGoodpaster, Jason2019-11-272019-11-272019-11-27https://hdl.handle.net/11299/208808Geometry 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.All output and relevant molden orbital files for ground state Huzinaga embedding WF-in-DFT energy calculations.CC0 1.0 Universalhttp://creativecommons.org/publicdomain/zero/1.0/Quantum ChemistryEmbeddingMOFData for "Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems"Datasethttps://doi.org/10.13020/r7c0-2x97