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Such cluster models of a solvated molecule are shown to be sufficient to reproduce experimental vibrational frequencies and relative Raman intensities of several hydrogen-bonded liquids and aqueous solutions with the use of B3LYP-D3\/def2-TZVP, \u03c9B97X-3c, or B97-3c DFT methods in harmonic simulations, provided that the first solvation shell is included in the model. Analogous simulations at the computationally less demanding PBE-D3\/def2-TZVP level provided less good, but still reasonably accurate, results. With the examples of acetone, acetonitrile, benzene, and their deuterated analogs, and the ionic liquid 1,3-dimethylimidazolium tetrafluoroborate, it is demonstrated that Raman spectra of liquids, where pronounced hydrogen bonds are absent, can be obtained in the gas-phase approximation. A comparison of absolute Raman intensities measured for gaseous and liquid acetone, acetonitrile, and benzene with our cluster simulations suggests that the inclusion of more than the first solvation shell is needed to reproduce the observed increase in Raman scattering cross sections in liquids relative to gases.<\/jats:p>","DOI":"10.1063\/5.0319327","type":"journal-article","created":{"date-parts":[[2026,4,8]],"date-time":"2026-04-08T10:38:42Z","timestamp":1775644722000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":5,"title":["Efficient computational modeling of Raman spectra of liquids and solutions"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9196-9308","authenticated-orcid":false,"given":"Sergey A.","family":"Katsyuba","sequence":"first","affiliation":[{"name":"Arbuzov Institute of Organic and Physical Chemistry, Russian Academy of Sciences 1 , Arbuzov St. 8, 420088 Kazan,","place":["Russia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8473-5327","authenticated-orcid":false,"given":"Tatiana P.","family":"Gerasimova","sequence":"additional","affiliation":[{"name":"Arbuzov Institute of Organic and Physical Chemistry, Russian Academy of Sciences 1 , Arbuzov St. 8, 420088 Kazan,","place":["Russia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3462-6760","authenticated-orcid":false,"given":"Timur I.","family":"Burganov","sequence":"additional","affiliation":[{"name":"Arbuzov Institute of Organic and Physical Chemistry, Russian Academy of Sciences 1 , Arbuzov St. 8, 420088 Kazan,","place":["Russia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5844-4371","authenticated-orcid":false,"given":"Stefan","family":"Grimme","sequence":"additional","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry, Institut f\u00fcr Physikalische und Theoretische Chemie der Universit\u00e4t Bonn 2 , Beringstr. 4, 53115 Bonn,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,4,8]]},"reference":[{"key":"2026040806383519600_c1","doi-asserted-by":"publisher","first-page":"305","DOI":"10.1002\/jrs.1250010309","article-title":"The effect of the internal field on Raman scattering cross sections","volume":"1","year":"1973","journal-title":"J.\u00a0Raman Spectrosc."},{"key":"2026040806383519600_c2","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-642-81279-8","article-title":"Raman scattering cross sections in gases and liquids","volume-title":"Raman Spectroscopy of Gases and Liquids","author":"Weber","year":"1979"},{"key":"2026040806383519600_c3","doi-asserted-by":"publisher","first-page":"2100293","DOI":"10.1002\/adts.202100293","article-title":"Benchmarking the computational costs and quality of vibrational spectra from ab\u00a0initio simulations","volume":"5","year":"2021","journal-title":"Adv. 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