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reciprocal-polarizable-embedding-with-a-transferable-h2o-potential-function-i-formulation-am

🔗 Source: chemrxiv.org

📊 Size: 5.14 MB

📄 Pages: 48 pages

⬇️ Downloads: 81

Summary

Researchers present a quantum mechanics/molecular mechanics (QM/MM) scheme that includes reciprocal polarization between the two subsystems, addressing shortcomings in electrostatic embedding QM/MM models. The approach combines density functional theory (DFT) for the QM subsystem with a single center multipole expansion (SCME) description of H2O molecules in the MM subsystem, including anisotropic dipole and quadrupole polarizability. Tests on the H2O dimer show that QM/MM results lie between pure DFT and pure SCME values, demonstrating the consistency of many-body contributions to the energy and analytical forces.

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Researchers present a quantum mechanics/molecular mechanics (QM/MM) scheme that includes reciprocal polarization between the two subsystems, addressing...

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File Size: 5.14 MB
Pages: 48
Language: EN
Total Downloads: 81
Last Updated: 1 week ago

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