Additional diffuse functions in basis sets for dipole-bound excited states of anions
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1647-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1647-1 | ||
| 245 | 0 | 0 | |a Additional diffuse functions in basis sets for dipole-bound excited states of anions |h [Elektronische Daten] |c [W. Morgan, Ryan Fortenberry] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Basis sets |2 nationallicence | |
| 690 | 7 | |a Excited states |2 nationallicence | |
| 690 | 7 | |a Anions |2 nationallicence | |
| 690 | 7 | |a Electronic spectroscopy |2 nationallicence | |
| 690 | 7 | |a Coupled cluster theory |2 nationallicence | |
| 700 | 1 | |a Morgan |D W. |u Department of Chemistry, Georgia Southern University, PO Box 8064, 30460, Statesboro, GA, USA |4 aut | |
| 700 | 1 | |a Fortenberry |D Ryan |u Department of Chemistry, Georgia Southern University, PO Box 8064, 30460, Statesboro, GA, USA |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/4(2015-04-01), 1-9 |x 1432-881X |q 134:4<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1647-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1647-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Morgan |D W. |u Department of Chemistry, Georgia Southern University, PO Box 8064, 30460, Statesboro, GA, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Fortenberry |D Ryan |u Department of Chemistry, Georgia Southern University, PO Box 8064, 30460, Statesboro, GA, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/4(2015-04-01), 1-9 |x 1432-881X |q 134:4<1 |1 2015 |2 134 |o 214 | ||