The CCSD(T) complete basis set limit for Ne revisited

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, MP2-αΒ, MP2-αα, 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. © 2008 American Institute of Physics.