From owner-chemistry -A_T- ccl.net Thu Aug 12 16:01:01 2010 From: "Jamin Krinsky jamink a berkeley.edu" To: CCL Subject: CCL:G: Basis set notation Message-Id: <-42519-100812155928-20744-ZVPwqScAmXlHoZYl9Mq1eg::server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Thu, 12 Aug 2010 12:59:12 -0700 MIME-Version: 1.0 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, “A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms,” J. Chem. Phys., 94 (1991) 6081-90. Gaussian's website states: 6-31G†: Gaussian 09 also includes the 6-31G† and 6-31G‡ 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 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  6-31G(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 > jmmckel-#-gmail.com>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > -- 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