期刊
JOURNAL OF CHEMICAL PHYSICS
卷 129, 期 19, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3013140
关键词
coupled cluster calculations; HF calculations; neon; perturbation theory; SCF calculations
资金
- National Science Foundation [TG-CHE080015]
- Gaussian Inc.
- Wesleyan University
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, MP2-alpha beta, MP2-alpha alpha, 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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