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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao PURE Aarhus Universi...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
The Journal of Chemical Physics
Article . 2000 . Peer-reviewed
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Singlet excited states of Be2

Authors: Pecul, Magdalena; Jaszuński, Michal; Larsen, Helena; Jørgensen, Poul;

Singlet excited states of Be2

Abstract

The potential curves of low-lying singlet states of Be2 are computed in the hierarchy of coupled-cluster (CC) models: CCS, CC2, CCSD, and CC3 from the ground-state energy and linear response excitation energies. The results are compared with full configuration interaction (FCI) values. For single-excitation dominated transitions the convergence of the excitation energies toward FCI is smooth with a reduction in the error of about a factor of 3 at each level of the CC hierarchy. This reduction is only seen from CCSD to CC3 for the double-excitation dominated transitions. CC3 gives accurate potential curves and spectroscopic constants of the excited states dominated by single excitations. For the double-excitation dominated states the CC3 equilibrium distances and vibrational frequencies agree reasonably well with FCI, while the bonding energies and the 0-0 excitation energies have larger errors. We analyze the influence of the frozen-core approximation, basis-set effects and the counterpoise correction on the ground-state energy, the excitation energies, and molecular constants. Considering all these effects, we provide an improved estimate of the calculated properties.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
33
Average
Top 10%
Top 10%
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