Basis set limit binding energies of complexes derived from the basis set extrapolation of fragment correlation energies: applications to hydrogen-bonded systems

Abstract

The extrapolation scheme developed to estimate the basis set limit binding energies of the dimer exploiting the basis set convergence behavior of the monomer correlation energies (Park and Lee, J. Chem. Phys. 116, 5389 (2002)) was extended to adopt the approximate extrapolated basis set limits of the fragments for the reference monomer correlation energies and general 6-31G type basis sets. Application of the extrapolation scheme to hydrogen-bonded (H 2O) 2, (HF) 2, (HCl) 2, H 2OHF and HCNHF appears to yield the estimated binding energies close to the exact basis set limits within 0.1 kcal/mole in all cases with only aug-cc-pVDZ and aug-cc-pVTZ basis set.