CCL:G: Basis set notation



 Sent to CCL by: Jamin Krinsky [jamink*o*berkeley.edu]
 Hi John,
 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
 sets of
 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.
 Regards,
 Jamin
 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?
 >
 > Thanks!
 >
 > John
 > --
 > John McKelvey
 > 10819 Middleford Pl
 > Ft Wayne, IN 46818
 > 260-489-2160
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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
 http://glab.cchem.berkeley.edu