Binding energies of hydrogen-bonded clusters from extrapolation-oriented basis sets

摘要

The MP2 and CCSD(T) basis set limit binding energies of various hydrogen-bonded clusters were estimated via basis set extrapolation employing the correlation consistent aug-cc-pVDZ and modified aug-cc-pVDZ set containing extra polarization functions from cc-pVTZ set.By adopting the optimal interval for the difference between the cardinal numbers (X) corresponding to two basis sets in the X~(-3) type extrapolation scheme the estimated binding energies for (H_2O)_n and (HF)_n (n = 3 - 5) are shown to be close to the reference basis set limit values within the error bounds in many cases,manifesting the significance of these basis sets in studying the structures and binding of large hydrogen-bonded clusters.