DOE OSTI · 1806229
Combined quantum Monte Carlo – effective fragment molecular orbital method: fragmentation across covalent bonds
Abstract
The previously developed combined Quantum Monte Carlo-Effective Fragment Molecular Orbital (QMC-EFMO) method is extended to systems in which the fragmentation process cuts across covalent molecular bonds.
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Zahariev, F., Gordon, M. S.. 2021-07-07. Combined quantum Monte Carlo – effective fragment molecular orbital method: fragmentation across covalent bonds. https://doi.org/10.1039/d0cp06528e
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