Estimation of complete basis set limit in electron correlation energy utilizing informatics technique

Abstract

To realize quantum-chemical calculations with chemical accuracy (> 1 kcal/mol), efficient estimations of accurate electron correlation energies in a complete basis set (CBS) limit are important. Several extrapolation schemes to CBS limit, and composite schemes in combination with energies calculated with some levels of theories and basis sets have been proposed. This study proposes efficient estimation schemes of electron correlation energies in a CBS limit at the CCSD(T) level utilizing informatics technique.