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Twenty singlet\u2013singlet excitation energies in these compounds were calculated and compared with experimental data and <jats:italic>ab initio<\/jats:italic> STO\u20103G results. On an absolute scale, the AM1\/MRD\u2010CI approach underestimates the excitation energies to states with dominant covalent character by an average of 1.1 eV, whereas the errors for ionic states are between \u22121.0 and 1.0 eV. The STO\u20103G calculated data are much too high by \u2248 1 eV and \u2248 5 eV, respectively. The inclusion of \u03c3\u03c0\u2010correlation effects through second\u2010order Epstein\u2013Nesbet perturbation theory combined with the use of localized orbitals leads to a significant improvement of the <jats:italic>ab initio<\/jats:italic> calculated state energies. In an analogous AM1 treatment, negligible corrections for the \u03c3\u03c0 correlations are found, which is attributed to the implicit account in the parameters and approximation of the semiempirical Hamiltonian. The possible error sources of the calculational methods are discussed. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150406","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:03:30Z","timestamp":1104627810000},"page":"424-432","source":"Crossref","is-referenced-by-count":9,"title":["MRD\u2010CI studies of vertical excitation energies of unsaturated hydrocarbon molecules"],"prefix":"10.1002","volume":"15","author":[{"given":"S.","family":"Grimme","sequence":"first","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00457a004"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00396a021"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00299a024"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540100208"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1701475"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00396a023"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/0166-1280(88)80233-1"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01114748"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.454402"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(92)87112-M"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100196a029"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1668915"},{"key":"e_1_2_1_14_2","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1007\/BF00528484","volume":"32","author":"Ridely J.","year":"1973","journal-title":"Theor. 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