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This method, called flex-autoPES, is an extension of the autoPES method developed earlier, which assumes rigid monomers. In both cases, the whole PES development proceeds without any human intervention. The functional form used is a sum of products of site\u2013site functions (both atomic and off-atomic sites can be used). The leading terms with sites involving different monomers are of physically motivated form. The long-range part of a PES is computed from monomer properties without using any dimer information. The close-range part is fitted to dimer interaction energies computed using electronic structure methods. Virtually any method can be used in such calculations, but the use of symmetry-adapted perturbation theory provides a seamless connection to the long-range part of the PES. The performance of the flex-autoPES code was tested by developing a full-dimensional PES for the water dimer and PESs including only some soft intramonomer degrees of freedom for the ethylene glycol dimer and for the ethylene glycol\u2013water dimer. In the case of the water dimer, the root-mean-square error (RMSE) of the PES from the data points with negative total energies is 0.03 kcal\/mol, and we expect this PES to be more accurate than any previously published PES of this type. For the ethylene glycol dimer and the ethylene glycol\u2013water dimers, the analogous RMSEs are 0.25 and 0.1 kcal\/mol, respectively.<\/jats:p>","DOI":"10.1021\/acs.jctc.9b01241","type":"journal-article","created":{"date-parts":[[2020,4,2]],"date-time":"2020-04-02T17:42:43Z","timestamp":1585849363000},"page":"2317-2339","source":"Crossref","is-referenced-by-count":45,"title":["Automatic Generation of Flexible-Monomer Intermolecular\nPotential Energy Surfaces"],"prefix":"10.1021","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7083-7285","authenticated-orcid":true,"given":"Michael\nP.","family":"Metz","sequence":"first","affiliation":[{"name":"University of Delaware , , , ,","place":["Newark, Delaware, United States, 19716"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Krzysztof","family":"Szalewicz","sequence":"additional","affiliation":[{"name":"University of Delaware , , , ,","place":["Newark, Delaware, United States, 19716"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,4,2]]},"reference":[{"key":"2026081721130486800_cit1","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9781139003582","volume-title":"Modeling Materials:\nContinuum, Atomistic and Multiscale Techniques","author":"Tadmor","year":"2011"},{"key":"2026081721130486800_cit2","doi-asserted-by":"publisher","first-page":"171","DOI":"10.1016\/B978-0-12-800345-9.00005-2","article-title":"Quantum-Informed Multiscale M&S\nfor Energetic Materials","volume":"69","author":"Taylor","year":"2014","journal-title":"Adv. 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