DO BOND FUNCTIONS HELP FOR THE CALCULATION OF ACCURATE BOND-ENERGIES

Citation
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
Citations number
30
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
109
Issue
12
Year of publication
1998
Pages
4707 - 4712
Database
ISI
SICI code
0021-9606(1998)109:12<4707:DBFHFT>2.0.ZU;2-5
Abstract
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.