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• W2911754662 endingPage "1641" @default.
• W2911754662 startingPage "1633" @default.
• W2911754662 abstract "Electron correlation and environmental effects play important roles in electron dynamics and spectroscopic observables of chemical systems in condensed phase. In this paper, we present a time-dependent complete active space configuration interaction (TD-CASCI) approach embedded in a polarizable force field, MMPol. The present implementation of TD-CASCI/MMPol utilizes a direct matrix-vector contraction, allowing studies of large systems. This scheme is used to study the solvatochromic shift of coumarin 153 in methanol. The TD-CASCI/MMPol approach captures the double excitation character in the excited state wave function and accurately predicts the solvatochromic red-shift of coumarin 153 dye within the experimental range, outperforming linear response time-dependent density functional theory. The effect of using different reference orbitals for the TD-CASCI/MMPol simulation is also investigated, highlighting the need for an unbiased treatment of all electronic states in the energy range of interest." @default.
• W2911754662 created "2019-02-21" @default.
• W2911754662 creator A5015803897 @default.
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• W2911754662 creator A5042606532 @default.
• W2911754662 creator A5043778112 @default.
• W2911754662 creator A5056183335 @default.
• W2911754662 date "2019-01-28" @default.
• W2911754662 modified "2023-10-16" @default.
• W2911754662 title "Time-Dependent Complete Active Space Embedded in a Polarizable Force Field" @default.
• W2911754662 cites W1506564946 @default.
• W2911754662 cites W1963791150 @default.
• W2911754662 cites W1969114691 @default.
• W2911754662 cites W1969472345 @default.
• W2911754662 cites W1971995083 @default.
• W2911754662 cites W1972806457 @default.
• W2911754662 cites W1974383200 @default.
• W2911754662 cites W1975977242 @default.
• W2911754662 cites W1976957036 @default.
• W2911754662 cites W1977146182 @default.
• W2911754662 cites W1979195253 @default.
• W2911754662 cites W1980216394 @default.
• W2911754662 cites W1980809949 @default.
• W2911754662 cites W1984007963 @default.
• W2911754662 cites W1988297638 @default.
• W2911754662 cites W1991731291 @default.
• W2911754662 cites W1991958418 @default.
• W2911754662 cites W1992942238 @default.
• W2911754662 cites W1995830592 @default.
• W2911754662 cites W1997318467 @default.
• W2911754662 cites W1998655260 @default.
• W2911754662 cites W2000094585 @default.
• W2911754662 cites W2001459572 @default.
• W2911754662 cites W2001817712 @default.
• W2911754662 cites W2004931654 @default.
• W2911754662 cites W2008423326 @default.
• W2911754662 cites W2012839646 @default.
• W2911754662 cites W2013127189 @default.
• W2911754662 cites W2013329559 @default.
• W2911754662 cites W2013765201 @default.
• W2911754662 cites W2014894160 @default.
• W2911754662 cites W2016728813 @default.
• W2911754662 cites W2017216815 @default.
• W2911754662 cites W2017239199 @default.
• W2911754662 cites W2020202890 @default.
• W2911754662 cites W2022908309 @default.
• W2911754662 cites W2023004324 @default.
• W2911754662 cites W2027162983 @default.
• W2911754662 cites W2030208489 @default.
• W2911754662 cites W2033990154 @default.
• W2911754662 cites W2043111268 @default.
• W2911754662 cites W2044716627 @default.
• W2911754662 cites W2045191202 @default.
• W2911754662 cites W2047031565 @default.
• W2911754662 cites W2053337631 @default.
• W2911754662 cites W2054194177 @default.
• W2911754662 cites W2054947925 @default.
• W2911754662 cites W2055442639 @default.
• W2911754662 cites W2057554431 @default.
• W2911754662 cites W2058363175 @default.
• W2911754662 cites W2061579769 @default.
• W2911754662 cites W2069236402 @default.
• W2911754662 cites W2076856820 @default.
• W2911754662 cites W2077083651 @default.
• W2911754662 cites W2080554238 @default.
• W2911754662 cites W2082824279 @default.
• W2911754662 cites W2083594773 @default.
• W2911754662 cites W2085186578 @default.
• W2911754662 cites W2090391132 @default.
• W2911754662 cites W2092895321 @default.
• W2911754662 cites W2093184896 @default.
• W2911754662 cites W2094622178 @default.
• W2911754662 cites W2110300847 @default.
• W2911754662 cites W2122199548 @default.
• W2911754662 cites W2131288855 @default.
• W2911754662 cites W2144288821 @default.
• W2911754662 cites W2272489471 @default.
• W2911754662 cites W2294453824 @default.
• W2911754662 cites W2299526741 @default.
• W2911754662 cites W2314023052 @default.
• W2911754662 cites W2314103401 @default.
• W2911754662 cites W2322182856 @default.
• W2911754662 cites W2324206582 @default.
• W2911754662 cites W2327719411 @default.
• W2911754662 cites W2333408473 @default.
• W2911754662 cites W2335130470 @default.
• W2911754662 cites W2339872057 @default.
• W2911754662 cites W2435312959 @default.
• W2911754662 cites W2472550284 @default.
• W2911754662 cites W2474039666 @default.
• W2911754662 cites W2513949554 @default.
• W2911754662 cites W2518781646 @default.
• W2911754662 cites W2533065494 @default.
• W2911754662 cites W2562152420 @default.
• W2911754662 cites W2738850548 @default.
• W2911754662 cites W2757428377 @default.

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