caa a22 4500 605487995 CHVBK 20210128100453.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00214-015-1647-1 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1647-1 Additional diffuse functions in basis sets for dipole-bound excited states of anions [Elektronische Daten] [W. Morgan, Ryan Fortenberry] The existence of dipole-bound excited states has largely been shown by previous computation through the use of the standard LCAO-MO creation with numerous and diffuse atom-centered functions. Earlier work has suggested that the standard aug-cc-pVDZ basis set augmented with a small set of diffuse Rydberg-like orbitals is sufficient for the computation of dipole-bound ground states in anions. In this work, we explore the addition of four, even-tempered s-type functions augmenting the aug-cc-pVDZ set for the computation of dipole-bound excited states. It is shown herein that the inclusion of these orbitals is more cost-effective and internally accurate than atom-centered functions. Both vertical and adiabatic excitation energies are negligibly affected by the centering location of these additional diffuse functions. However, the excited state harmonic vibrational frequencies can be influenced by the placement of these additional diffuse functions, especially for the lowest energy modes. Springer-Verlag Berlin Heidelberg, 2015 Basis sets nationallicence Excited states nationallicence Anions nationallicence Electronic spectroscopy nationallicence Coupled cluster theory nationallicence Morgan W. Department of Chemistry, Georgia Southern University, PO Box 8064, 30460, Statesboro, GA, USA aut Fortenberry Ryan Department of Chemistry, Georgia Southern University, PO Box 8064, 30460, Statesboro, GA, USA aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-9 1432-881X 134:4<1 2015 134 214 https://doi.org/10.1007/s00214-015-1647-1 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/s00214-015-1647-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Morgan W. Department of Chemistry, Georgia Southern University, PO Box 8064, 30460, Statesboro, GA, USA aut NATIONALLICENCE 700 1- Fortenberry Ryan Department of Chemistry, Georgia Southern University, PO Box 8064, 30460, Statesboro, GA, USA aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-9 1432-881X 134:4<1 2015 134 214