{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T19:04:51Z","timestamp":1787166291067,"version":"build-2736575974"},"reference-count":75,"publisher":"AIP Publishing","issue":"13","funder":[{"DOI":"10.13039\/501100001868","name":"National Science Council Taiwan","doi-asserted-by":"publisher","award":["NSC 100-2632-M-031-001-MY3"],"award-info":[{"award-number":["NSC 100-2632-M-031-001-MY3"]}],"id":[{"id":"10.13039\/501100001868","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001868","name":"National Science Council Taiwan","doi-asserted-by":"publisher","award":["NSC 98-2113-M-031-002-MY2"],"award-info":[{"award-number":["NSC 98-2113-M-031-002-MY2"]}],"id":[{"id":"10.13039\/501100001868","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2011,10,7]]},"abstract":"<jats:p>Against experimental values obtained from solution-phase dc electric field induced second-harmonic generation measurements at a fundamental wavelength of 1910 nm, the performance of 20 exchange-correlation functionals in density functional theory in evaluation of solvent modulated dynamic first hyperpolarizabilities of 82 organic molecules in chloroform, 1,4-dioxane, and\/or dichloromethane was evaluated. The used exchange-correlation functionals consisted of generalized gradient approximation (GGA), meta-GGA, global hybrids, and range-separated hybrids. The PCM-X\/6-311+G(2d,p)\/\/PCM-B3LYP\/6-31G(2df,p) level of theory was employed. The calculated results showed functionals with the exact asymptote of the exchange potential gave satisfying linear correlation with R2 of 0.95 between experimental data and theoretical values. With a linear correction, these functionals also provided a better accuracy with mean absolute error of 5 \u00d7 10\u221230 esu than other functionals. The solvent effect and solvation scheme on the calculated property were also studied.<\/jats:p>","DOI":"10.1063\/1.3644336","type":"journal-article","created":{"date-parts":[[2011,10,3]],"date-time":"2011-10-03T19:24:48Z","timestamp":1317669888000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":39,"title":["Density functional theory calculations of dynamic first hyperpolarizabilities for organic molecules in organic solvent: Comparison to experiment"],"prefix":"10.1063","volume":"135","author":[{"given":"Shih-I","family":"Lu","sequence":"first","affiliation":[{"name":"Soochow University Department of Chemistry, , No. 70, Lin-Shih Road, Taipei City 111, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cheng-Chang","family":"Chiu","sequence":"additional","affiliation":[{"name":"Soochow University Department of Chemistry, , No. 70, Lin-Shih Road, Taipei City 111, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ying-Fung","family":"Wang","sequence":"additional","affiliation":[{"name":"Soochow University Department of Chemistry, , No. 70, Lin-Shih Road, Taipei City 111, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2011,10,3]]},"reference":[{"key":"2023062606132873000_c1","volume-title":"Nonlinear Optics","year":"2008","edition":"3rd ed."},{"key":"2023062606132873000_c2","volume-title":"Introduction to Nonlinear Optical Effects in Molecules and Polymers","year":"1991"},{"key":"2023062606132873000_c3","volume-title":"Functional Organic Materials","author":"M\u00fcller","year":"2007"},{"key":"2023062606132873000_c4","doi-asserted-by":"publisher","first-page":"4755","DOI":"10.1021\/jp993839d","volume":"104","year":"2000","journal-title":"J. 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