The CCSD(T) complete basis set limit for Ne revisited.
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-alphabeta, MP2-alphaalpha, 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.
Barnes
Ericka C
EC
Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459-0180, USA.
Petersson
George A
GA
Feller
David
D
Peterson
Kirk A
KA