A basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction

A systematic study of basis sets and many-body correlations for the treatment of electronic excitations is presented. Particular emphasis is placed on the highly accurate treatment of transition energies within a computationally tractable scheme. All calculations have been performed using the Monte...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2001-01, Vol.114 (1), p.15-22
Hauptverfasser: Larsson, J. A., Tong, L., Cheng, T., Nolan, M., Greer, J. C.
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:A systematic study of basis sets and many-body correlations for the treatment of electronic excitations is presented. Particular emphasis is placed on the highly accurate treatment of transition energies within a computationally tractable scheme. All calculations have been performed using the Monte Carlo configuration interaction method and correlation-consistent basis sets augmented by diffuse functions constructed for the description of anions, and with the inclusion of additional Rydberg functions. The importance of a balanced description of the excited states and the ground state has been emphasized and the resulting electronic transitions have been compared with experimental values. We have found that the aug-cc-pVTZ basis set further augmented with Rydberg functions constitutes a good choice of basis set for which we report electronic excitations in excellent agreement with experiment.
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/1.1328394