QSoME (Quantum Solid state and Molecular Embedding) is a free, open-source quantum chemistry software designed to perform quantum embedding calculations in molecular and periodic systems. The code can be used to calculate adsorption energies of small molecules in MOFs and zeolites. Example calculations are provided.

Software Application


D.S. Graham, X. Wen, D.V. Chulhai, and J.D. Goodpaster, "Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems," J. Chem. Theory Comput.16 (4) 2284–2295 (2020). DOI: 10.1021/acs.jctc.9b01185

Software Contributions Supported by CCS award

This software was developed using CCS award. NMGC is the sole developer of this software.


Quantum Solid state and Molecular Embedding

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