From chemistry-request@www.ccl.net Fri Jan 22 03:00:24 1999 Received: from euler.central.cranfield.ac.uk (euler.central.cranfield.ac.uk [138.250.48.9]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA16184 Fri, 22 Jan 1999 03:00:23 -0500 (EST) Received: from btmodelling.pc.cranfield.ac.uk ([138.250.75.1] helo=btmodelling) by euler.central.cranfield.ac.uk with smtp (Exim 1.92 #2) id 103bVv-000031-00; Fri, 22 Jan 1999 08:00:23 +0000 Message-Id: <3.0.3.32.19990122075657.009de430@mailboxes.ccc.cranfield.ac.uk> X-Sender: bi0100@mailboxes.ccc.cranfield.ac.uk X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Fri, 22 Jan 1999 07:56:57 +0000 To: CHEMISTRY@www.ccl.net, s.piletsky@cranfield.ac.uk From: Richard M Day Subject: Polymer Modelling & BORON Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi CCL'ers. This is a problem that I have been handed recently, and to be honest I'm not sure if this is feasible. Any Ideas ?? Using TRIPOS sybyl or MSI Quanta/Insight We would like to model a polymer that contains acids of BORON, to be able to create inclusion sites around contaminating molecules not included in the polymerisation. The aim to measure the interaction between the contaminating molecules and the polymer backbone. Firstly, BORON isnt parameterised in SYBYL (except very badly in metals.tpd). Secondly how can we get our polymer to "crystalise" around the contamination. I thought maybe simulated annealing would do the trick - I'm not too sure about this because I've always worked with proteins ! Any help and comments would be appreciated. Thanks, Richard D. From chemistry-request@www.ccl.net Fri Jan 22 12:29:01 1999 Received: from beech.sucs.soton.ac.uk (beech.sucs.soton.ac.uk [152.78.129.138]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA19390 Fri, 22 Jan 1999 12:28:27 -0500 (EST) Received: from cedar.sucs.soton.ac.uk (cedar.sucs.soton.ac.uk [152.78.128.92]) by beech.sucs.soton.ac.uk (8.8.8/relay-02) with ESMTP id RAA21116 for ; Fri, 22 Jan 1999 17:28:22 GMT Received: from soton.ac.uk (chemarch.soton.ac.uk [152.78.196.72]) by cedar.sucs.soton.ac.uk (8.8.8/relay-02) with ESMTP id RAA19749 for ; Fri, 22 Jan 1999 17:07:49 GMT Message-ID: <36A8B1C6.D9C6EBF@soton.ac.uk> Date: Fri, 22 Jan 1999 17:13:42 +0000 From: donald peter scott macfarlane X-Mailer: Mozilla 4.5 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Parameters for Ti/Zr X-Priority: 1 (Highest) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi I'm looking for paremeters for Ti and Zr for PM3/AM1 methods. Can anybody help? Thanks in advance Cliff Veighey From chemistry-request@www.ccl.net Fri Jan 22 23:05:20 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22832 Fri, 22 Jan 1999 23:05:08 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:41988 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <61413-12928>; Fri, 22 Jan 1999 22:59:21 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFi-000AqpC; Fri, 22 Jan 1999 23:00:54 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:04 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00c101be4670$f83818e0$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:Summary : ab initio NMR calculation (paramegnetic system) Date: Fri, 22 Jan 1999 20:28:05 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Qiang Cui Para: Alessandra Villa CC: chemistry@www.ccl.net <> Fecha: jueves 21 de enero de 1999 13:51 Asunto: CCL:Summary : ab initio NMR calculation (paramegnetic system) >On Thu, 21 Jan 1999, Alessandra Villa wrote: > >> >> I thank you all the persons that answer me and try to help me >> I summary the answers (4) , maybe it could be halpfull some someone else. >> Best Regards >> Alessandra > > > Sorry for jumping in at such a late stage, but I would recommand >an excellent review on NMR chemical shift as well as spin-spin coupling >calculations: Chem. Rev. 99, 293-352 (1999). Just from the length, you may >imagine that the paper should cover extensive areas. Just one quote from >the review (for fun:-) "We believe that none of the published reviews are >similar in approach and scope to ours: most concentrate on the results; >those that discuss the theory, do not have the character of a general >review" > > Have fun! > > > >___________________________________________________________________________ >Qiang Cui >Dept. of Chem. _ __..-;''`--/'/ /.',-`-. >Harvard Univ. (`/' ` | \ \ \\ / / / / .-'/`,_ >12 Oxford St., /'`\ \ | \ | \| // // / -.,/_,'-, >Cambridge, MA 02138 /<7' ; \ \ | ; ||/ /| | \/ |`-/,/-.,_,/') >(617)-495-8997 / _.-, `,-\,__| _-| / \ \/|_/ | '-/.;.\' >(617)-495-1775 `-` f/ ; / __/ \__ `/ |__/ | >Fax: (617)-496-3204 `-' | -| =|\_ \ |-' | >http://yuri.harvard.edu/~qiang __/ /_..-' ` ),' // > ((__.-'((___..-'' \__.' >805 Mt. Auburn Street Apt. 35 >Watertown, MA 02472 >(617)-926-6027 >__________________________________________________________________________ > > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: qiang@tammy.harvard.edu >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Fri Jan 22 23:05:37 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22837 Fri, 22 Jan 1999 23:05:27 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:41732 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <61172-12937>; Fri, 22 Jan 1999 22:59:20 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFh-000AquC; Fri, 22 Jan 1999 23:00:53 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:35:58 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00bf01be4670$f49576b0$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:CCL:Q:Accessible surface of Metal atom Date: Fri, 22 Jan 1999 20:27:44 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Steven.Creve@dsm-group.com Para: CHEMISTRY@www.ccl.net <> Fecha: jueves 21 de enero de 1999 12:44 Asunto: CCL:CCL:Q:Accessible surface of Metal atom > > >Hi all, > >Suppose you have a transition metal complex. How can one quantify the >'accessible surface' of the metal atom for an incoming ligand? Do there exist >any software packages that yield quantities like that or related to that? > >Thank you, > >Steven Creve >DSM Research >Geleen >The Netherlands >steven.creve@dsm-group.com > > > >--- >Administrivia: This message is automatically appended by the mail exploder: >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >--- > > From chemistry-request@www.ccl.net Fri Jan 22 23:05:59 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22852 Fri, 22 Jan 1999 23:05:51 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:42756 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <69440-12936>; Fri, 22 Jan 1999 22:59:23 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFh-000AqzC; Fri, 22 Jan 1999 23:00:53 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:02 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00c001be4670$f6cf8830$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:G:About fitting charge density. Date: Fri, 22 Jan 1999 20:27:54 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Norge Cruz Hernandez Para: chemistry@www.ccl.net <> Fecha: jueves 21 de enero de 1999 13:34 Asunto: CCL:G:About fitting charge density. >Hi , > >I am trying to approximate an electronic density from some >molecular orbitals to a linear combination of gaussian function. > >This is a procedure to fit the electronic density explained in >some papers, but I do not know how to select the set of gaussian >function to fit the density. > >I need to know some information about. >Would you like to help me ? > >Best regard >Norge > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: norge@helios.us.es >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Fri Jan 22 23:06:11 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22860 Fri, 22 Jan 1999 23:06:00 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:42500 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <69431-12937>; Fri, 22 Jan 1999 22:59:22 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFk-000AqpC; Fri, 22 Jan 1999 23:00:56 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:13 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00c501be4670$fdc9e0e0$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:CCL:Q:Accessible surface of Metal atom Date: Fri, 22 Jan 1999 20:28:50 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Richard Wood Para: unlisted-recipients:; (no To-header on input) CC: chemistry@www.ccl.net <> Fecha: jueves 21 de enero de 1999 14:55 Asunto: CCL:CCL:Q:Accessible surface of Metal atom >Is there a program like this that will run under Windows 95/98? > >Richard > > >On Thu, 21 Jan 1999, Mark Forster wrote: > >> Dear Steve >> >> I would like to suggest the program 'NACCESS' by Simon Hubbard, >> although designed for protein use it is quite general. I recently tried >> it on an iridium complex for example. For commercial >> users a (small) fee is charged. See the WWW page >> >> http://sjh.bi.umist.ac.uk/naccess.html >> >> >> Steven.Creve@dsm-group.com wrote: >> >> > Hi all, >> > >> > Suppose you have a transition metal complex. How can one quantify the >> > 'accessible surface' of the metal atom for an incoming ligand? Do there exist >> > any software packages that yield quantities like that or related to that? >> > >> > Thank you, >> > >> > Steven Creve >> > DSM Research >> > Geleen >> > The Netherlands >> > steven.creve@dsm-group.com >> > >> > --- >> > Administrivia: This message is automatically appended by the mail exploder: >> > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >> > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >> > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search >> > Web: http://www.ccl.net/chemistry.html >> > --- >> >> >> >> -- >> >> Dr Mark J Forster Ph.D. >> Principal Scientist >> Informatics Laboratory >> National Institute for Biological Standards and Control >> Blanche Lane, South Mimms, >> Hertfordshire EN6 3QG, United Kingdom. >> >> Tel +44 (0)1707 654753 >> FAX +44 (0)1707 646730 >> E-mail mforster@nibsc.ac.uk >> >> >> >> -------This is added Automatically by the Software-------- >> -- Original Sender Envelope Address: chemistry-request@www.ccl.net >> -- Original Sender From: Address: mforster@nibsc.ac.uk >> CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >> MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >> Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search >> Web: http://www.ccl.net/chemistry.html >> > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: dmpc@hugh.chem.uic.edu >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Fri Jan 22 23:06:31 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22883 Fri, 22 Jan 1999 23:06:24 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:42244 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <69417-12935>; Fri, 22 Jan 1999 22:59:22 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFj-000AquC; Fri, 22 Jan 1999 23:00:55 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:09 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00c301be4670$faf89870$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:CCL:Q:Accessible surface of Metal atom Date: Fri, 22 Jan 1999 20:28:26 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Mark Forster Para: Steven.Creve@dsm-group.com ; chemistry@www.ccl.net <> Fecha: jueves 21 de enero de 1999 14:19 Asunto: CCL:CCL:Q:Accessible surface of Metal atom >Dear Steve > >I would like to suggest the program 'NACCESS' by Simon Hubbard, >although designed for protein use it is quite general. I recently tried >it on an iridium complex for example. For commercial >users a (small) fee is charged. See the WWW page > > http://sjh.bi.umist.ac.uk/naccess.html > > >Steven.Creve@dsm-group.com wrote: > >> Hi all, >> >> Suppose you have a transition metal complex. How can one quantify the >> 'accessible surface' of the metal atom for an incoming ligand? Do there exist >> any software packages that yield quantities like that or related to that? >> >> Thank you, >> >> Steven Creve >> DSM Research >> Geleen >> The Netherlands >> steven.creve@dsm-group.com >> >> --- >> Administrivia: This message is automatically appended by the mail exploder: >> CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >> MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >> Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search >> Web: http://www.ccl.net/chemistry.html >> --- > > > >-- > > Dr Mark J Forster Ph.D. > Principal Scientist > Informatics Laboratory > National Institute for Biological Standards and Control > Blanche Lane, South Mimms, > Hertfordshire EN6 3QG, United Kingdom. > > Tel +44 (0)1707 654753 > FAX +44 (0)1707 646730 > E-mail mforster@nibsc.ac.uk > > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: mforster@nibsc.ac.uk >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Fri Jan 22 23:06:45 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22885 Fri, 22 Jan 1999 23:06:34 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:45828 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <69495-12935>; Fri, 22 Jan 1999 22:59:32 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFq-000AqpC; Fri, 22 Jan 1999 23:01:02 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:48 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00cf01be4671$124f53b0$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:Polymer Modelling & BORON Date: Fri, 22 Jan 1999 20:32:09 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Richard M Day Para: CHEMISTRY@www.ccl.net <>; s.piletsky@cranfield.ac.uk Fecha: viernes 22 de enero de 1999 3:02 Asunto: CCL:Polymer Modelling & BORON > >Hi CCL'ers. > >This is a problem that I have been handed recently, and to be honest I'm >not sure if this is feasible. Any Ideas ?? > >Using TRIPOS sybyl or MSI Quanta/Insight > >We would like to model a polymer that contains acids of BORON, to be able >to create inclusion sites around contaminating molecules not included in >the polymerisation. The aim to measure the interaction between the >contaminating molecules and the polymer backbone. > >Firstly, BORON isnt parameterised in SYBYL (except very badly in >metals.tpd). Secondly how can we get our polymer to "crystalise" around >the contamination. I thought maybe simulated annealing would do the trick >- I'm not too sure about this because I've always worked with proteins ! > >Any help and comments would be appreciated. > >Thanks, > >Richard D. > > > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: r.m.day@cranfield.ac.uk >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Fri Jan 22 23:06:59 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22901 Fri, 22 Jan 1999 23:06:53 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:45316 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <69494-12936>; Fri, 22 Jan 1999 22:59:31 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFq-000Ar1C; Fri, 22 Jan 1999 23:01:02 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:52 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00d001be4671$14959a30$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:Polymer Modelling & BORON Date: Fri, 22 Jan 1999 20:32:18 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Richard M Day Para: CHEMISTRY@www.ccl.net <>; s.piletsky@cranfield.ac.uk Fecha: viernes 22 de enero de 1999 4:39 Asunto: CCL:Polymer Modelling & BORON > >Hi CCL'ers. > >This is a problem that I have been handed recently, and to be honest I'm >not sure if this is feasible. Any Ideas ?? > >Using TRIPOS sybyl or MSI Quanta/Insight > >We would like to model a polymer that contains acids of BORON, to be able >to create inclusion sites around contaminating molecules not included in >the polymerisation. The aim to measure the interaction between the >contaminating molecules and the polymer backbone. > >Firstly, BORON isnt parameterised in SYBYL (except very badly in >metals.tpd). Secondly how can we get our polymer to "crystalise" around >the contamination. I thought maybe simulated annealing would do the trick >- I'm not too sure about this because I've always worked with proteins ! > >Any help and comments would be appreciated. > >Thanks, > >Richard D. > > > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: r.m.day@cranfield.ac.uk >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Fri Jan 22 23:07:22 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22912 Fri, 22 Jan 1999 23:07:12 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:44804 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <69487-12935>; Fri, 22 Jan 1999 22:59:29 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFm-000Ar4C; Fri, 22 Jan 1999 23:00:58 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:22 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00c801be4671$0325f2e0$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:Summary : ab initio NMR calculation (paramegnetic system) Date: Fri, 22 Jan 1999 20:29:24 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Qiang Cui Para: Alessandra Villa CC: chemistry@www.ccl.net <> Fecha: jueves 21 de enero de 1999 15:46 Asunto: CCL:Summary : ab initio NMR calculation (paramegnetic system) >On Thu, 21 Jan 1999, Alessandra Villa wrote: > >> >> I thank you all the persons that answer me and try to help me >> I summary the answers (4) , maybe it could be halpfull some someone else. >> Best Regards >> Alessandra > > > Sorry for jumping in at such a late stage, but I would recommand >an excellent review on NMR chemical shift as well as spin-spin coupling >calculations: Chem. Rev. 99, 293-352 (1999). Just from the length, you may >imagine that the paper should cover extensive areas. Just one quote from >the review (for fun:-) "We believe that none of the published reviews are >similar in approach and scope to ours: most concentrate on the results; >those that discuss the theory, do not have the character of a general >review" > > Have fun! > > > >___________________________________________________________________________ >Qiang Cui >Dept. of Chem. _ __..-;''`--/'/ /.',-`-. >Harvard Univ. (`/' ` | \ \ \\ / / / / .-'/`,_ >12 Oxford St., /'`\ \ | \ | \| // // / -.,/_,'-, >Cambridge, MA 02138 /<7' ; \ \ | ; ||/ /| | \/ |`-/,/-.,_,/') >(617)-495-8997 / _.-, `,-\,__| _-| / \ \/|_/ | '-/.;.\' >(617)-495-1775 `-` f/ ; / __/ \__ `/ |__/ | >Fax: (617)-496-3204 `-' | -| =|\_ \ |-' | >http://yuri.harvard.edu/~qiang __/ /_..-' ` ),' // > ((__.-'((___..-'' \__.' >805 Mt. Auburn Street Apt. 35 >Watertown, MA 02472 >(617)-926-6027 >__________________________________________________________________________ > > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: qiang@tammy.harvard.edu >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Fri Jan 22 23:07:50 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22937 Fri, 22 Jan 1999 23:07:40 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:43268 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <69452-12937>; Fri, 22 Jan 1999 22:59:24 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFk-000AquC; Fri, 22 Jan 1999 23:00:56 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:16 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00c601be4670$ff6652d0$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:G:About fitting charge density. Date: Fri, 22 Jan 1999 20:29:00 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Norge Cruz Hernandez Para: chemistry@www.ccl.net <> Fecha: jueves 21 de enero de 1999 15:23 Asunto: CCL:G:About fitting charge density. >Hi , > >I am trying to approximate an electronic density from some >molecular orbitals to a linear combination of gaussian function. > >This is a procedure to fit the electronic density explained in >some papers, but I do not know how to select the set of gaussian >function to fit the density. > >I need to know some information about. >Would you like to help me ? > >Best regard >Norge > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: norge@helios.us.es >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Fri Jan 22 23:07:11 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22908 Fri, 22 Jan 1999 23:07:04 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:45060 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <69488-12937>; Fri, 22 Jan 1999 22:59:30 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFm-000AqzC; Fri, 22 Jan 1999 23:00:58 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:25 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00c901be4671$04aba880$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:CCL:Q:Accessible surface of Metal atom Date: Fri, 22 Jan 1999 20:29:51 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Richard Wood Para: unlisted-recipients:; (no To-header on input) CC: chemistry@www.ccl.net <> Fecha: jueves 21 de enero de 1999 16:44 Asunto: CCL:CCL:Q:Accessible surface of Metal atom >Is there a program like this that will run under Windows 95/98? > >Richard > > >On Thu, 21 Jan 1999, Mark Forster wrote: > >> Dear Steve >> >> I would like to suggest the program 'NACCESS' by Simon Hubbard, >> although designed for protein use it is quite general. I recently tried >> it on an iridium complex for example. For commercial >> users a (small) fee is charged. See the WWW page >> >> http://sjh.bi.umist.ac.uk/naccess.html >> >> >> Steven.Creve@dsm-group.com wrote: >> >> > Hi all, >> > >> > Suppose you have a transition metal complex. How can one quantify the >> > 'accessible surface' of the metal atom for an incoming ligand? Do there exist >> > any software packages that yield quantities like that or related to that? >> > >> > Thank you, >> > >> > Steven Creve >> > DSM Research >> > Geleen >> > The Netherlands >> > steven.creve@dsm-group.com >> > >> > --- >> > Administrivia: This message is automatically appended by the mail exploder: >> > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >> > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >> > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search >> > Web: http://www.ccl.net/chemistry.html >> > --- >> >> >> >> -- >> >> Dr Mark J Forster Ph.D. >> Principal Scientist >> Informatics Laboratory >> National Institute for Biological Standards and Control >> Blanche Lane, South Mimms, >> Hertfordshire EN6 3QG, United Kingdom. >> >> Tel +44 (0)1707 654753 >> FAX +44 (0)1707 646730 >> E-mail mforster@nibsc.ac.uk >> >> >> >> -------This is added Automatically by the Software-------- >> -- Original Sender Envelope Address: chemistry-request@www.ccl.net >> -- Original Sender From: Address: mforster@nibsc.ac.uk >> CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >> MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >> Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search >> Web: http://www.ccl.net/chemistry.html >> > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: dmpc@hugh.chem.uic.edu >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Fri Jan 22 23:07:39 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22928 Fri, 22 Jan 1999 23:07:33 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:43524 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <69463-12928>; Fri, 22 Jan 1999 22:59:25 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFl-000AqpC; Fri, 22 Jan 1999 23:00:57 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:19 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00c701be4671$0153f200$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:Journal of Molecular Graphics and Modelling Date: Fri, 22 Jan 1999 20:29:10 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Boyd Para: OSC CCL <> Fecha: jueves 21 de enero de 1999 15:35 Asunto: CCL:Journal of Molecular Graphics and Modelling >Dear CCLers, > A major change in the Journal of Molecular Graphics and >Modelling (JMGM) will be of interest to computational chemists. > > For years JMGM has been associated with the Molecular >Graphics and Modelling Society and has had a somewhat >narrow focus. Now, however, the journal is officially >co-associated with the Computers in Chemistry (COMP) division >of the American Chemical Society. The 2200 members of COMP >have a wide range of interests in computational chemistry. >COMP members are eligible for a special subscription rate. > > A new editorial direction has been set, and a new >international editorial board has been appointed. JMGM offers >advantages of free color figures, quick publication time, and >both hard copy and online versions. > > The scope of the new JMGM encompasses: >o molecular interactions >o protein and polymer engineering >o pharmaceutical design >o materials design >o applied theoretical chemistry >o structure-property relationships >o computer library design > > High quality papers describing work at the cutting edge of >science are welcome. Instructions to authors are given at >http://www.elsevier.nl/locate/jmgm/ > >Thank you, Don > >Donald B. Boyd, Ph.D. >Editor, Journal of Molecular Graphics and Modelling >Department of Chemistry >Indiana University-Purdue University at Indianapolis >402 North Blackford Street >Indianapolis, Indiana 46202-3274, U.S.A. >Telephone 317-274-6891, FAX 317-274-4701 >E-mail boyd@chem.iupui.edu > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: boyd@chem.iupui.edu >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Fri Jan 22 23:07:59 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22948 Fri, 22 Jan 1999 23:07:51 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:43012 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <69445-12935>; Fri, 22 Jan 1999 22:59:24 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFi-000Ar1C; Fri, 22 Jan 1999 23:00:54 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:07 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00c201be4670$f9a9f860$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:Journal of Molecular Graphics and Modelling Date: Fri, 22 Jan 1999 20:28:12 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Boyd Para: OSC CCL <> Fecha: jueves 21 de enero de 1999 14:03 Asunto: CCL:Journal of Molecular Graphics and Modelling >Dear CCLers, > A major change in the Journal of Molecular Graphics and >Modelling (JMGM) will be of interest to computational chemists. > > For years JMGM has been associated with the Molecular >Graphics and Modelling Society and has had a somewhat >narrow focus. Now, however, the journal is officially >co-associated with the Computers in Chemistry (COMP) division >of the American Chemical Society. The 2200 members of COMP >have a wide range of interests in computational chemistry. >COMP members are eligible for a special subscription rate. > > A new editorial direction has been set, and a new >international editorial board has been appointed. JMGM offers >advantages of free color figures, quick publication time, and >both hard copy and online versions. > > The scope of the new JMGM encompasses: >o molecular interactions >o protein and polymer engineering >o pharmaceutical design >o materials design >o applied theoretical chemistry >o structure-property relationships >o computer library design > > High quality papers describing work at the cutting edge of >science are welcome. Instructions to authors are given at >http://www.elsevier.nl/locate/jmgm/ > >Thank you, Don > >Donald B. Boyd, Ph.D. >Editor, Journal of Molecular Graphics and Modelling >Department of Chemistry >Indiana University-Purdue University at Indianapolis >402 North Blackford Street >Indianapolis, Indiana 46202-3274, U.S.A. >Telephone 317-274-6891, FAX 317-274-4701 >E-mail boyd@chem.iupui.edu > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: boyd@chem.iupui.edu >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Fri Jan 22 23:07:31 1999 Received: from ceniai.net.cu (ceniai.net.cu [169.158.128.142]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA22920 Fri, 22 Jan 1999 23:07:24 -0500 (EST) Received: from ceniai.inf.cu ([169.158.128.138]:44548 "EHLO ceniai.inf.cu" ident: "NO-IDENT-SERVICE[2]") by ceniai.net.cu with ESMTP id <69484-12928>; Fri, 22 Jan 1999 22:59:28 -0500 Received: by ceniai.inf.cu with UUCP (Smail3.2) id m103uFp-000Ar8C; Fri, 22 Jan 1999 23:01:01 -0500 (CST) Received: from [190.190.1.102] by ninfo (Mailcoach V2.24) via SMTP; Fri, 22 Jan 1999 20:36:43 -0500 (GMT) Comments: Routed through UUCP Mailserver, Mailcoach V2.24 Message-ID: <00ce01be4671$0faa7270$01010580@ismm.ismm.edu> From: "Miguel Lores Moreira" To: Subject: RV: CCL:G:Summary : ab initio NMR calculation (paramegnetic system) Date: Fri, 22 Jan 1999 20:31:57 -0500 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 4.72.2106.4 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 -----Mensaje original----- De: Alessandra Villa Para: chemistry@www.ccl.net <> Fecha: viernes 22 de enero de 1999 2:14 Asunto: CCL:G:Summary : ab initio NMR calculation (paramegnetic system) > >I thank you all the persons that answer me and try to help me >I summary the answers (4) , maybe it could be halpfull some someone else. >Best Regards > Alessandra > >Questions: >> >> Dear All, >> >> I wonder if someone have performed ab initio NMR >> shielding tensor calculations on paramagnetic compounds by means of GIAO >> or CSGT methods. >> Could you point me some paper concerning the argument? or could you >> write me your knowledge about the reliability of GIAO and CSGT NMR >> shielding tensor calculations on paramagnetic molecules? >> I will summary all the answers. >> Thank you >> >> Alessandra > >Answers: > >*************************************************************************** ** >From: "Y. Tantirungrotechai" > >You might like to ask Dr. K. Ruud who implement GIAO in Dalton. > >I asked to Dr. K. Ruud, follow his answer >From:Kenneth Ruud > > As far as I know from reading about the NMR of >paramagnetic molecules, there are no problem in calculating the >NMR parameters of such compounds. There might be important higher-order >contributions from e.g.spin-orbit coupling. However, these may aso be >calculated with e.g. Dalton. >The main problem is normally that programs cannot easily or accurate treat >open-shell systems. Dalton should be able to do a fair job on these >systems. > >*************************************************************************** ** >From: Georg Schreckenbach > >I have read statements like "truly >quantitative calculations of chemical shifts for paramagnetic compounds >have not yet been reported" (B=FChl et al., J. Comp. Chem. 1999, 20, 91) whi= >ch supports this view. > >*************************************************************************** ** > >From: Douglas J. Fox > > Cheeseman, et. al. looked at this when implementing the procedures for >Gaussian94. J. Chem. Phys. vol 104, pp 5497 (1996). >*************************************************************************** ** > >From:Noah W. Allen, III > >You might want to check a review article by A.C. de Dios found in the >"Journal of Progess in NMR Spectroscopy", 82 (1985) 5035. It's an excellent >source of review for this material. > >*************************************************************************** **** > Alessandra Villa ale@sg2.csrsrc.mi.cnr.it > PhD-Student > Dipartimento di Chimica Fisica ed Elettrochimica > Universtita' degli Studi di Milano > via Golgi 19 > 20133 Milano-Italy >*************************************************************************** **** > > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: ale@sg2.csrsrc.mi.cnr.it >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > >