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Modeling water using multipole response tensors fitted to the monomer geometry
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0003-0377-408x
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0003-1133-9934
Number of Authors: 22025 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 163, no 9, article id 094103Article in journal (Refereed) Published
Abstract [en]

The water molecule’s electronic Cartesian multipole moment and polarizability tensors have been fitted with Gaussian process regression to the internal coordinates and are used to evaluate accurate electrostatic, induction, and dispersion energy components between flexible molecules. The model yields a handful of damping and scaling parameters that were adjusted for the energy components to agree with 2-body symmetry-adapted perturbation theory decomposition and then fine-tuned in order for the total energy to agree with CCSD(T) for small clusters. We present a simple algorithm for rotating symmetric Cartesian tensors and employ a dispersion potential based on multipole polarizabilities. At short range, the 2- and 3-body potential energy was corrected to CCSD(T) accuracy using Gaussian approximation potentials. The radial distribution function and self-diffusion coefficient obtained with molecular dynamics simulations agree well with experiments.

Place, publisher, year, edition, pages
2025. Vol. 163, no 9, article id 094103
National Category
Atom and Molecular Physics and Optics
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URN: urn:nbn:se:su:diva-247335DOI: 10.1063/5.0279764ISI: 001572342700001PubMedID: 40891566Scopus ID: 2-s2.0-105015133610OAI: oai:DiVA.org:su-247335DiVA, id: diva2:2000888
Available from: 2025-09-25 Created: 2025-09-25 Last updated: 2025-09-25Bibliographically approved

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Öström, JonatanPettersson, Lars Gunnar Moody

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