Extrapolation to the limit of a complete basis set for electronic structure calculations on the N2 molecule

摘要: Results obtained from nonrelativistic electronic structure calculations using finite Gaussian basis sets are extrapolated to the limit of a complete set, employing results explicitly correlated coupled-cluster including singles and doubles substitutions (CCSD). For N2, basis-set limits for binding energy, equilibrium bond length harmonic vibrational wave number established CCSD model perturbative correction triples internally contracted multireference configuration interaction method. The resulting numbers in good agreement with experimental values.