Cw. Bauschlicher et H. Partridge, DO BOND FUNCTIONS HELP FOR THE CALCULATION OF ACCURATE BOND-ENERGIES, The Journal of chemical physics, 109(12), 1998, pp. 4707-4712
The bond energies of eight chemically bound diatomics are computed usi
ng several basis sets with and without bond functions (BF). The bond e
nergies obtained using the aug-cc-pVnZ+BF basis sets (with a correctio
n for basis set superposition error, BSSE) tend to be slightly smaller
that the results obtained using the aug-cc-pV(n+1)Z basis sets, but s
lightly larger than the BSSE corrected aug-cc-pV(n+1)Z results. The au
g-cc-pVDZ+BF and aug-cc-pVTZ+BF basis sets yield reasonable estimates
of bond energies, but, in most cases, these results cannot be consider
ed highly accurate. Extrapolation of the results obtained with basis s
ets including bond functions appears to be inferior to the results obt
ained by extrapolation using atom-centered basis sets. Therefore bond
functions do not appear to offer a path for obtaining highly accurate
results for chemically bound systems at a lower computational cost tha
n atom centered basis sets. (C) 1998 American Institute of Physics.