Browsing by Author "University of Minnesota Chemistry Department Goodpaster Lab"
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Item Data for "Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems"(2019-11-27) Graham, Daniel; Wen, Xuelan; Chulhai, Dhabih; Goodpaster, Jason; jgoodpas@umn.edu; Goodpaster, Jason; University of Minnesota Chemistry Department Goodpaster LabAll output and relevant molden orbital files for ground state Huzinaga embedding WF-in-DFT energy calculations.Item Data for Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities(2021-05-07) Graham, Daniel S; Wen, Xuelan; Chulhai, Dhabih V; Goodpaster, Jason D; jgoodpas@umn.edu; Goodpaster, Jason D; University of Minnesota Chemistry Department Goodpaster LabAll relevant output files for open-shell ground state Huzinaga embedding WF-in-DFT energy calculations.Item Geometries for Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal-Organic Framework(2020-02-25) Goodpaster, Jason D; Chen, Keying; Downes, Courtney; Eugene, Schneider; Marinescu, Smaranda; jgoodpas@umn.edu; Goodpaster, Jason D; University of Minnesota Chemistry Department Goodpaster LabAll geometries for DFT calculations performed in the study of CoTHT.