Journal article
The CCSD(T) complete basis set limit for Ne revisited
The Journal of chemical physics, Vol.129(19), pp.194115-194115-6
11/21/2008
Handle:
https://hdl.handle.net/2376/104647
PMID: 19026053
Abstract
Recent estimates of the CCSD(T)(FC) limit for the neon atom (
−
128.8690
±
0.001
and
−
128.8687
±
0.0005
hartree
) are refined. Re-examination of the basis set convergence of the separate self-consistent field,
MP
2
-
α
β
,
MP
2
-
α
α
, CCSD-MP2, and (T) components of the valence CCSD(T) energy gives a complete basis set limit of
−
128.869
236
±
0.000
02
hartree
. This can now be used as an improved benchmark to calibrate more approximate calculations.
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Details
- Title
- The CCSD(T) complete basis set limit for Ne revisited
- Creators
- Ericka Barnes - Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown,Connecticut 06459-0180, USAGeorge Petersson - Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown,Connecticut 06459-0180, USADavid Feller - Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown,Connecticut 06459-0180, USAKirk Peterson - Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown,Connecticut 06459-0180, USA
- Publication Details
- The Journal of chemical physics, Vol.129(19), pp.194115-194115-6
- Academic Unit
- Chemistry, Department of
- Publisher
- American Institute of Physics
- Grant note
- TG-CHE080015 / NSF
- Identifiers
- 99900546881401842
- Resource Type
- Journal article