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A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water

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Abstract

A hybrid NVE Molecular Dynamics simulation of liquid water is presented using a coupled Density Functional/Molecular Mechanics hamiltonian. The quantum subsystem is a single water molecule described by means of a triple-zeta quality basis set with polarization orbitals on oxygen and hydrogen atoms. Non-local exchange-correlation corrections are included self-consistently. The classical system is constituted by 128 classical TIP3P water molecules. Results are in reasonable agreement with experimental data and in particular a good description of the solute polarization is obtained. Large fluctuations of the instantaneous value of the dipole moment of the quantum molecule are predicted.

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Received: 18 July 1995/ Accepted: 25 September 1995

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Tuñón, I., Martins-Costa, M., Millot, C. et al. A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water. J Mol Model 1, 196–201 (1995). https://doi.org/10.1007/s008940050016

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  • DOI: https://doi.org/10.1007/s008940050016

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