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- W2753796235 abstract "Implementation, benchmarking, and representative applications of the new FDE-ADC(3) method for describing environmental effects on excited states as a combination of frozen density embedding (FDE) and the algebraic-diagrammatic construction scheme for the polarization propagator of third order (ADC(3)) are presented. Results of FDE-ADC(3) calculations are validated with respect to supersystem calculations on test systems with varying molecule–environment interaction strengths from dispersion up to multiple hydrogen bonds. The overall deviation compared to the supersystem calculations is as small as 0.029 eV for excitation energies, which is even smaller than the intrinsic error of ADC(3). The dependence of the accuracy on the choice of method and functional for the calculation of the environment and the nonelectrostatic part of the system–environment interaction is evaluated. In three representative examples, the FDE-ADC method is applied to investigate larger systems and to analyze excited state properties using visualization of embedded densities and orbitals." @default.
- W2753796235 created "2017-09-15" @default.
- W2753796235 creator A5011752444 @default.
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- W2753796235 creator A5047451884 @default.
- W2753796235 creator A5076162045 @default.
- W2753796235 date "2017-09-28" @default.
- W2753796235 modified "2023-10-17" @default.
- W2753796235 title "Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order" @default.
- W2753796235 cites W1495780896 @default.
- W2753796235 cites W1885146464 @default.
- W2753796235 cites W1893753615 @default.
- W2753796235 cites W1966633283 @default.
- W2753796235 cites W1971573975 @default.
- W2753796235 cites W1975968626 @default.
- W2753796235 cites W1979662443 @default.
- W2753796235 cites W1979949205 @default.
- W2753796235 cites W1980197072 @default.
- W2753796235 cites W1981368803 @default.
- W2753796235 cites W1989497601 @default.
- W2753796235 cites W1989854295 @default.
- W2753796235 cites W1990345925 @default.
- W2753796235 cites W1992702420 @default.
- W2753796235 cites W1995497075 @default.
- W2753796235 cites W1995612335 @default.
- W2753796235 cites W1997151511 @default.
- W2753796235 cites W1997725714 @default.
- W2753796235 cites W2001177502 @default.
- W2753796235 cites W2001750560 @default.
- W2753796235 cites W2002299165 @default.
- W2753796235 cites W2003592326 @default.
- W2753796235 cites W2004303971 @default.
- W2753796235 cites W2004977100 @default.
- W2753796235 cites W2008423326 @default.
- W2753796235 cites W2008704834 @default.
- W2753796235 cites W2008930688 @default.
- W2753796235 cites W2012345434 @default.
- W2753796235 cites W2013673362 @default.
- W2753796235 cites W2014287668 @default.
- W2753796235 cites W2018438075 @default.
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- W2753796235 cites W2026498919 @default.
- W2753796235 cites W2028046413 @default.
- W2753796235 cites W2030276983 @default.
- W2753796235 cites W2030687437 @default.
- W2753796235 cites W2030976617 @default.
- W2753796235 cites W2039366912 @default.
- W2753796235 cites W2039678735 @default.
- W2753796235 cites W2040891489 @default.
- W2753796235 cites W2041654606 @default.
- W2753796235 cites W2041919575 @default.
- W2753796235 cites W2046134231 @default.
- W2753796235 cites W2046412723 @default.
- W2753796235 cites W2048577460 @default.
- W2753796235 cites W2058363175 @default.
- W2753796235 cites W2058504234 @default.
- W2753796235 cites W2061220442 @default.
- W2753796235 cites W2067431609 @default.
- W2753796235 cites W2068046234 @default.
- W2753796235 cites W2069006374 @default.
- W2753796235 cites W2074581166 @default.
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- W2753796235 cites W2083166286 @default.
- W2753796235 cites W2094642658 @default.
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- W2753796235 cites W2143981217 @default.
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- W2753796235 cites W2154423331 @default.
- W2753796235 cites W2161193695 @default.
- W2753796235 cites W2169878889 @default.
- W2753796235 cites W2220629014 @default.
- W2753796235 cites W2230728100 @default.
- W2753796235 cites W2253978432 @default.
- W2753796235 cites W2272205334 @default.
- W2753796235 cites W2288478638 @default.
- W2753796235 cites W2318346552 @default.
- W2753796235 cites W2319890328 @default.
- W2753796235 cites W2320464555 @default.
- W2753796235 cites W2333103724 @default.
- W2753796235 cites W2407817124 @default.
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- W2753796235 cites W33274018 @default.
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- W2753796235 doi "https://doi.org/10.1021/acs.jctc.7b00461" @default.
- W2753796235 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28862857" @default.
- W2753796235 hasPublicationYear "2017" @default.
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