Powered by OpenAIRE graph
Found an issue? Give us feedback
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 KITopen (Karlsruhe I...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 . 1995 . Peer-reviewed
Data sources: Crossref
versions View all 1 versions
addClaim

This Research product is the result of merged Research products in OpenAIRE.

You have already added 0 works in your ORCID record related to the merged Research product.

The performance of the explicitly correlated coupled cluster method. I. The four-electron systems Be, Li−, and LiH

Authors: Noga, Jozef; Tunega, Daniel; Klopper, Wim; Kutzelnigg, Werner;

The performance of the explicitly correlated coupled cluster method. I. The four-electron systems Be, Li−, and LiH

Abstract

To study the reliability of the recently developed explicitly correlated coupled cluster method (CCSDT1-R12) we have performed calculations on the four-electron systems Be, Li−, and LiH on various levels of perturbation theory and coupled cluster theory with and without explicit linear rij terms. The convergence of the total energy with increasing size of the basis is much faster than for the conventional coupled cluster approach. Our CCSDT1-R12 energies of −14.667261 Eh for Be and −7.500671 Eh for the Li− ground state are the best ones computed so far and are close to previous estimates of the CCSDT 1 basis set limits. The Be result differs from the ‘‘experimental’’ nonrelativistic energy by ca. 0.1 mEh, mainly due to neglect of quadruple excitations. Our Born–Oppenheimer energy of LiH at the equilibrium distance of −8.070487 Eh is close to the experimental nonrelativistic energy. The binding energy (D0) of LiH with respect to Li+ and H− is calculated as −7.152 eV, in agreement with the experimental value within a meV. For LiH the harmonic vibrational frequencies and other related spectroscopic constants are studied in their basis dependence as well. The equilibrium distance and the harmonic vibrational frequency of LiH are much less sensitive to the inclusion of terms that explicitly depend on the interelectronic coordinates. Basis set superposition errors are much smaller in the R12 approach than in the conventional calculations, especially for the smaller basis sets.

Country
Germany
Keywords

info:eu-repo/classification/ddc/540, ddc:540, Chemistry & allied sciences, 540

  • BIP!
    Impact byBIP!
    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).
    65
    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.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Top 10%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
Powered by OpenAIRE graph
Found an issue? Give us feedback
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!
65
Top 10%
Top 10%
Top 10%
Upload OA version
Are you the author of this publication? Upload your Open Access version to Zenodo!
It’s fast and easy, just two clicks!