caa a22 4500 605487251 CHVBK 20210128100449.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00214-015-1676-9 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1676-9 Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes [Elektronische Daten] [Adèle Laurent, Aymeric Blondel, Denis Jacquemin] Aiming to pinpoint an atomic basis set providing accurate transition energies at a minimal computational cost, we investigate the evolution with basis set size of the energy of low-lying excited states in nine representative conjugated dyes with a wide panel of theoretical approaches, namely TD-DFT, SOPPA, ADC(2), CIS(D), CC2, EOM-CCSD, as well as several scaled opposite spin variants, namely SOS-CIS(D), SOS-CIS(D0) and SOS-ADC(2). At the exception of TD-DFT that displays the lowest basis set dependence, it turns out that the changes obtained when increasing the size of the basis set are rather independent of the selected wavefunction model, but strongly change according to the nature of the excited state considered. Reasonable compromises between accuracy and computational burden can be attained with 6-311+G(2d,p) that allows much faster calculations than the typical reference basis set, namely aug-cc-pVTZ, for an average loss of accuracy limited to ca. 0.02eV. Springer-Verlag Berlin Heidelberg, 2015 TD-DFT nationallicence ADC nationallicence EOM-CC nationallicence CIS(D ) nationallicence Basis set nationallicence Laurent Adèle Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322, Nantes Cedex 3, France aut Blondel Aymeric Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322, Nantes Cedex 3, France aut Jacquemin Denis Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322, Nantes Cedex 3, France aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/6(2015-06-01), 1-11 1432-881X 134:6<1 2015 134 214 https://doi.org/10.1007/s00214-015-1676-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1676-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Laurent Adèle Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322, Nantes Cedex 3, France aut NATIONALLICENCE 700 1- Blondel Aymeric Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322, Nantes Cedex 3, France aut NATIONALLICENCE 700 1- Jacquemin Denis Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322, Nantes Cedex 3, France aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/6(2015-06-01), 1-11 1432-881X 134:6<1 2015 134 214