From chemistry-request@server.ccl.net Sat Jun 30 02:19:01 2001 Received: from akimail.aki.che.tohoku.ac.jp ([130.34.79.130]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5U6Iq523945 for ; Sat, 30 Jun 2001 02:19:00 -0400 Received: by akimail.aki.che.tohoku.ac.jp (3.7W1999050615) id PAA30331; Sat, 30 Jun 2001 15:30:15 +0900 Message-ID: <004901c100ca$2be05340$0f0210ac@aki.che.tohoku.ac.jp> From: "Luo Yi" To: "Chemistry" Subject: about adf Date: Sat, 30 Jun 2001 03:34:46 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Dear Sir: I think I need your help because of my deficient ADF experience. I have performed NMR calculation of zeolite cluster (12 atom). Only selected one Al atom nucleu , could you tell me how to get the chemistry shift ( experiment value 50-60 ppm for Al-27))and the related intensity from the output file. the attachment is one part of output file which gave me the following message. *********** W A R N I N G ************** For a frozen core calculation, the scale factor is currently incorrect! How to select the proper scale factor for frozen core calculation? I hope your response at your convenience. Sincerly yours =============================================== Mr. Yi Luo Department of Materials Chemistry Graduate School of Engineering, Tohoku University Aoba-yama 07, Sendai 980-8579, Japan E-mail: luo@aki.che.tohoku.ac.jp =============================================== From chemistry-request@server.ccl.net Sat Jun 30 04:54:59 2001 Received: from pat.ccc.nottingham.ac.uk ([128.243.40.194]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5U8sx511458 for ; Sat, 30 Jun 2001 04:54:59 -0400 Received: from gotham.ccc.nottingham.ac.uk ([128.243.40.48]) by pat.ccc.nottingham.ac.uk with esmtp (Exim 3.20 #2) id 15GGWF-0000Au-00; Sat, 30 Jun 2001 09:54:23 +0100 Received: from granby ([128.243.40.43] helo=granby.ccc.nottingham.ac.uk) by gotham.ccc.nottingham.ac.uk with esmtp (Exim 3.20 #2) id 15GGWm-0006Km-00; Sat, 30 Jun 2001 09:54:56 +0100 Date: Sat, 30 Jun 2001 09:54:56 +0100 (BST) From: Simon Cross X-Sender: pcxsc@granby.ccc.nottingham.ac.uk To: "Mary O'Connor" cc: chemistry@ccl.net Subject: Re: CCL:Summary of answers to pKa question In-Reply-To: <3B3C9CA1.45B63970@eden.rutgers.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I just wanted to apologise Mary, I thought you meant Ka's as in affinity constants, not pKa data. The LIE method is for affinity data if I remember rightly. ----------------------------------------- Simon Cross School of Chemistry University of Nottingham tel. 0115 9514193 Email: pcxsc@nottingham.ac.uk On Fri, 29 Jun 2001, Mary O'Connor wrote: > I thank everyone who responded to me regarding the calculation of pKas > > from thermodynamic constants: > > 1.)Simon Cross suggested using a Linear Interpolation energy algorithm > > from MD simulations. > > 2.)Andrew Pudzianowski kindly sent me a copy of his poster from a recent > ACS conference in which he explained his method for obtaining pKas from > solvated and unsolvated structures in the Schrodinger program. > > 3.)Pierre Vitorge suggested calculating the delta G's of the species, > but reminded me that solvent effects are very important, and suggested > that MD simulations are best. However, he also suggested building a > relative pKa scale using the calculated pKa minus a known pKa. > > These summaries are bruef (due to the length of the replies from my > respondents), and I will be happy to give more details if requested. > > Thanks to everyone. > > Mary O'Connor > Doctoral Candidate > Rutgers University > New Brunswick, NJ 08903 USA > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Sat Jun 30 13:19:10 2001 Received: from mserve1.acs.ucalgary.ca ([136.159.34.51]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5UHJA515006 for ; Sat, 30 Jun 2001 13:19:10 -0400 Received: from ucalgary.ca (acs5.acs.ucalgary.ca [136.159.34.205]) by mserve1.acs.ucalgary.ca (Postfix) with ESMTP id 21D8010EE; Sat, 30 Jun 2001 11:19:10 -0600 (MDT) Received: from localhost (patchkov@localhost) by ucalgary.ca (AIX4.3/8.9.3/8.8.8) with ESMTP id LAA41040; Sat, 30 Jun 2001 11:19:05 -0600 Date: Sat, 30 Jun 2001 11:19:03 -0600 (MDT) From: Serguei Patchkovskii X-Sender: patchkov@acs5.acs.ucalgary.ca To: Luo Yi Cc: Chemistry Subject: Re: CCL:about adf In-Reply-To: <004901c100ca$2be05340$0f0210ac@aki.che.tohoku.ac.jp> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sat, 30 Jun 2001, Luo Yi wrote: > I think I need your help because of my deficient ADF experience. I have > performed NMR calculation of zeolite cluster (12 atom). Only selected one Al > atom nucleu , could you tell me how to get the chemistry shift ( experiment > value 50-60 ppm for Al-27))and the related intensity from the output file. > the attachment is one part of output file which gave me the following > message. > *********** W A R N I N G ************** > For a frozen core calculation, the scale > factor is currently incorrect! This warning message appears if you use Scaled ZORA in conjunction with frozen cores. It should only affect the absolute shielding values, and should cancel out in chemical shifts. If you wish, you can disable scaling of the ZORA orbital energies, by adding 'NOSCL' to the options list of the CALC subkey, in the NMR input keyblock. Please direct ADF-related questions to the ADF users group mailing list, see http://www.scm.com/adflist.html /Serge.P --- Home page: http://www.cobalt.chem.ucalgary.ca/ps/