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The computed excitation in case of GH PBE0 is most accurate while the trend is most systematic with RSH LCY\u2010BLYP compared to \u03bb<jats:sub>max<\/jats:sub>. We highlight the importance of including solvent effects for optimal agreement with the \u03bb<jats:sub>max<\/jats:sub>. Increasing the basis set size from TZ2P to QZ4P has a negligible influence on the computed excitation energies. Notably, RSH CAMY\u2010B3LYP gave the least error for charge\u2010transfer excitation. The poorest agreement with \u03bb<jats:sub>max<\/jats:sub> is obtained with semi\u2010local GGA functionals. Use of the optimally\u2010tuned RSH LCY\u2010BLYP* is not recommended because of the high computational cost and marginal improvement in results.<\/jats:p>","DOI":"10.1002\/jcc.26188","type":"journal-article","created":{"date-parts":[[2020,3,6]],"date-time":"2020-03-06T14:16:20Z","timestamp":1583504180000},"page":"1448-1455","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":33,"title":["Performance of TDDFT Vertical Excitation Energies of Core\u2010Substituted Naphthalene Diimides"],"prefix":"10.1002","volume":"41","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6459-3461","authenticated-orcid":false,"given":"Ayush K.","family":"Narsaria","sequence":"first","affiliation":[{"name":"Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM) Vrije Universiteit Amsterdam  Amsterdam The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Julian D.","family":"Ruijter","sequence":"additional","affiliation":[{"name":"Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM) Vrije Universiteit Amsterdam  Amsterdam The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5128-1004","authenticated-orcid":false,"given":"Trevor A.","family":"Hamlin","sequence":"additional","affiliation":[{"name":"Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM) Vrije Universiteit Amsterdam  Amsterdam The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Andreas W.","family":"Ehlers","sequence":"additional","affiliation":[{"name":"Van't Hoff Institute for Molecular Sciences University of Amsterdam  Amsterdam The Netherlands"},{"name":"Department of Chemistry University of Johannesburg  Johannesburg South Africa"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2973-5321","authenticated-orcid":false,"given":"C\u00e9lia Fonseca","family":"Guerra","sequence":"additional","affiliation":[{"name":"Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM) Vrije Universiteit Amsterdam  Amsterdam The Netherlands"},{"name":"Leiden Institute of Chemistry, Gorlaeus Laboratories Leiden University  Leiden The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9162-5783","authenticated-orcid":false,"given":"Koop","family":"Lammertsma","sequence":"additional","affiliation":[{"name":"Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM) Vrije Universiteit Amsterdam  Amsterdam The Netherlands"},{"name":"Department of Chemistry University of Johannesburg  Johannesburg South Africa"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4655-7747","authenticated-orcid":false,"given":"F. 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