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Here, we present an improved version of our previous electron-density based force field model that can now account for polarization effects by adjusting the atomic valence electron contributions to match ab\u00a0initio calculated Mulliken partial charges. Using a slightly modified version of the Hohenberg\u2013Kohn theorem, we also include an improved theoretical formulation of our model when applied to systems with degenerate ground states. We present two variants of our polarizable model, fitted from ab\u00a0initio reference data calculated at CCSD(T)\/cc-pVTZ and CCSD(T)\/CEP-31G levels of theory, that both accurately model water dimer interaction energies. Further improvements include the additional interaction components with fictitious non-spherically symmetric, yet atom-centered, electron densities and fitting the exchange and correlation coefficients against analytical expressions. The latter removes all unphysical oscillations that are observed in the previous non-polarizable variant of our force field.<\/jats:p>","DOI":"10.1063\/5.0210949","type":"journal-article","created":{"date-parts":[[2024,6,21]],"date-time":"2024-06-21T07:57:02Z","timestamp":1718956622000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":2,"title":["A polarizable valence electron density based force field for high-energy interactions between atoms and molecules"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5663-1085","authenticated-orcid":false,"given":"Jos\u00e9","family":"Romero","sequence":"first","affiliation":[{"name":"Institute of Ion Physics and Applied Physics, University of Innsbruck 1 , Technikerstra\u00dfe 25, 6020 Innsbruck, Austria"},{"name":"Atomic and Molecular Collisions Laboratory, CEFITEC, Department of Physics, Universidade NOVA de Lisboa 2 , 2829-516 Caparica, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2696-1152","authenticated-orcid":false,"given":"Paulo","family":"Lim\u00e3o-Vieira","sequence":"additional","affiliation":[{"name":"Atomic and Molecular Collisions Laboratory, CEFITEC, Department of Physics, Universidade NOVA de Lisboa 2 , 2829-516 Caparica, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8180-1218","authenticated-orcid":false,"given":"Thana","family":"Maihom","sequence":"additional","affiliation":[{"name":"School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology 3 , Rayong 21210, Thailand"},{"name":"Department of Chemistry, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaeng Saen Campus 4 , Nakhon Pathom 73140, Thailand"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2352-0458","authenticated-orcid":false,"given":"Kersti","family":"Hermansson","sequence":"additional","affiliation":[{"name":"Department of Chemistry-\u00c5ngstr\u00f6m, Uppsala University 5 , Box 538, SE-75121 Uppsala, Sweden"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3112-5597","authenticated-orcid":false,"given":"Michael","family":"Probst","sequence":"additional","affiliation":[{"name":"Institute of Ion Physics and Applied Physics, University of Innsbruck 1 , Technikerstra\u00dfe 25, 6020 Innsbruck, Austria"},{"name":"School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology 3 , Rayong 21210, Thailand"}]}],"member":"317","published-online":{"date-parts":[[2024,6,21]]},"reference":[{"key":"2024062111564783600_c1","doi-asserted-by":"publisher","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","year":"1983","journal-title":"J.\u00a0Chem. 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