Dong-Yi Xiao

Extrapolating Molecular Correlation Energies to the Complete Basis Set Limit with Symbolic Regression

Abstract Basis set extrapolation is an important strategy for reducing basis set incompleteness error (BSIE) in correlation energy calculations. However, extrapolating correlation energies from double-ζ/triple-ζ (DZ/TZ) levels to the complete basis set (CBS) limit remains challen...