3-21g* basis set in g92 calcs
Dear netters,
In using a 3-21G* basis for geometry optimization of the
h4sio4 molecule (as an example), d-orbitals are added to
the Si as polarization functions but are not added to the
oxygens. A reviewer of a recent manuscript claimed this was
an "unbalanced basis set". I would contend that adding d-
orbitals to the Si creates a more balanced basis set. Please
set me straight on this matter.
Also, while scanning the g92 basis file directory, I did
not observe any 321S.GBS data file (in contrast there are
6311.GBS, 6311S.GBS, and 6311SS.GBS data files). From what
file are the Si d-orbital values obtained from when using
the 3-21G* level?
Thanks,
Dan Sykes
Department of Chemistry
University of Wisconsin-Madison
Madison, Wisconsin 53706
phone (608) 262-6891
Fax (608) 262-0381
email dan - at - chem.wisc.edu