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By describing solvents using integral equation theory and modeling anharmonic vibrations with VQDPT2, this method enables efficient computation of three-mode-coupling Fermi resonance Raman spectra of acetonitrile in solution at a modest computational cost. We demonstrate its application to acetonitrile in water and to acetonitrile\u2013water mixture solutions, showing that the predicted peak positions and solvent-induced shifts in the Raman spectra agree well with experiment. Analysis of radial distribution functions indicates that the packing of water molecules around the cyano group of acetonitrile influences the nonlinear, high-frequency shift of its cyano stretching vibration in solution.<\/jats:p>","DOI":"10.1021\/acs.jpcb.6c03076","type":"journal-article","created":{"date-parts":[[2026,7,15]],"date-time":"2026-07-15T07:45:38Z","timestamp":1784101538000},"page":"7683-7689","source":"Crossref","is-referenced-by-count":0,"title":["Fermi-Resonance\nRaman Spectra of Acetonitrile in Water\nand Water\u2013Acetonitrile Mixture Solutions Based on the Reference\nInteraction Site Model Self-Consistent Field Method Coupled with Constrained\nSpatial Electron Density Distribution and Vibrational Quasi-Degenerate\nPerturbation Theory"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4717-7159","authenticated-orcid":true,"given":"Kayo","family":"Suda","sequence":"first","affiliation":[{"name":"The University of Tokyo , , 3-8-1, Komaba , Meguro-Ku, ,","place":["Tokyo, Japan, 153-8902"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1120-9355","authenticated-orcid":true,"given":"Kiyoshi","family":"Yagi","sequence":"additional","affiliation":[{"name":"University of Tsukuba , , 1-1-1, Tennodai , , ,","place":["Tsukuba, Ibaraki, Japan, 305-8571"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7574-0965","authenticated-orcid":true,"given":"Daisuke","family":"Yokogawa","sequence":"additional","affiliation":[{"name":"The University of Tokyo , , 3-8-1, Komaba , Meguro-Ku, ,","place":["Tokyo, Japan, 153-8902"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,15]]},"reference":[{"key":"2026073008062932800_cit1","doi-asserted-by":"publisher","first-page":"241","DOI":"10.1002\/9781119440598","volume-title":"Modern Raman spectroscopy: A practical\napproach","author":"Smith","year":"2019","edition":"2nd"},{"issue":"13","key":"2026073008062932800_cit2","doi-asserted-by":"publisher","first-page":"3010","DOI":"10.1021\/acs.jpcb.2c09034","article-title":"Theoretical Understanding of the Nonlinear Raman Shift\nof C\u2261N Stretching Vibration of p-Aminobenzonitrile\nin Supercritical Water","volume":"127","author":"Suda","year":"2023","journal-title":"J. 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