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...
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Veröffentlicht in: | The Journal of chemical physics 2001-01, Vol.114 (1), p.15-22 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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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. |
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ISSN: | 0021-9606 1089-7690 1089-7690 |
DOI: | 10.1063/1.1328394 |