CCL:G: Basis set notation
- From: Jamin Krinsky <jamink%%berkeley.edu>
- Subject: CCL:G: Basis set notation
- Date: Thu, 12 Aug 2010 12:59:12 -0700
Sent to CCL by: Jamin Krinsky [jamink*o*berkeley.edu]
Your answer is neither. The 6-31G(d',p' ) basis is just input format
for the 6-31G(double-dagger) basis, see G. A. Petersson and M. A.
Al-Laham, âA complete basis set model chemistry. II. Open-shell
systems and the total energies of the first-row atoms,â J. Chem.
Phys., 94 (1991) 6081-90.
Gaussian's website states:
6-31Gâ: Gaussian 09 also includes the 6-31Gâ and 6-31Gâ basis
George Petersson and coworkers, defined as part of the Complete Basis
Set methods [Petersson88, Petersson91]. These are accessed via the
6-31G(d') and 6-31G(d',p') keywords, to which single or double diffuse
functions may also be added; f functions may also be added: e.g.,
6-31G(d'f), and so on.
So you could have 6-31++G(d',p'). Hope this helps.
On Thu, Aug 12, 2010 at 7:32 AM, John McKelvey jmmckel- -gmail.com
<owner-chemistry * ccl.net> wrote:
> Sent to CCL by: John McKelvey [jmmckel|a|gmail.com]
> I may be out of touch on this:
> I take the basis set notation 6-31G(d,p) to be the same as 6-31G**.
> The question is whether or not the notation Â6-31G(d',p' ) is accepted
> as an alternative for 6-31++G**, or is (d',p') a notation I'm just out
> of touch on?
> John McKelvey
> 10819 Middleford Pl
> Ft Wayne, IN 46818
> jmmckel-#-gmail.com> Â Â Âhttp://www.ccl.net/cgi-bin/ccl/send_ccl_message> Â
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Jamin L Krinsky, Ph.D.
Molecular Graphics and Computation Facility
175 Tan Hall, University of California, Berkeley, CA 94720
jamink * berkeley.edu, 510-643-0616