From owner-chemistry;at;ccl.net Sat Mar 17 15:27:00 2012 From: "eurisco1],[pochta.ru" To: CCL Subject: CCL:G: using uTZ-w as Gaussian 09 basis set to predict NMR property Message-Id: <-46516-120317152436-31708-2RDTRT2msSiDENvGEGjzDA[]server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="koi8-r"; reply-type=original Date: Sat, 17 Mar 2012 23:24:28 +0400 MIME-Version: 1.0 Sent to CCL by: [eurisco1---pochta.ru] Dear Immanuel Feng, The uTZ-w basis set is not a built-in basis set. In this case you should use Gen keyword. Corresponding web link with instruction is http://www.gaussian.com/g_tech/g_ur/k_gen.htm. Sincerely, Ol Ga -----Исходное сообщение----- > From: immanuel Feng immanuelsvera]_[gmail.com Sent: Saturday, March 17, 2012 9:49 PM To: Ga, Ol Subject: CCL:G: using uTZ-w as Gaussian 09 basis set to predict NMR property Sent to CCL by: "immanuel Feng" [immanuelsvera*gmail.com] Dear all, I am trying to use the uTZ-w basis set for nmr calculation, which is suggested on Gaussian official website: http://www.gaussian.com/g_prod/g09b.htm, however, it generates errors below, could anybody familiar with Gaussian tell me why? Thank you very much! Best, immanuel Duke University Email: immanuelsvera..gmail.com Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 13-Mar-2012 ****************************************** %NProcShared=8 Will use up to 8 processors via shared memory. %Mem=10GB ----------------------------------------------------------------- #p nmr=(spinspin) b3lyp/uTZ-w scf=tight integral=(grid=ultrafine) ----------------------------------------------------------------- QPErr --- A syntax error was detected in the input line. #p nmr=(spinspin) b3lyp/uTZ-w scf=tight ' Last state="GCL" TCursr= 1046 LCursr= 24 Error termination via Lnk1e in /home/dbchem/mapete/chem/g09-A.02-ifort- static/g09/l1.exe at Tue Mar 13 14:02:17 2012.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt