From val@nmr1.ioc.ac.ru Sat May 4 02:50:44 1996 Received: from nmr1.ioc.ac.ru for val@nmr1.ioc.ac.ru by www.ccl.net (8.7.1/950822.1) id CAA23409; Sat, 4 May 1996 02:43:31 -0400 (EDT) Received: from [193.233.3.134] by nmr1.ioc.ac.ru with SMTP (WG7Jv1.07b+CWRU/BIOCv1.93) id AA17093 ; Sat, 04 May 96 10:43:15 MST Date: Sat, 4 May 96 10:43:02 +0300 From: "Valentin P. Ananikov" Message-Id: <51801.val@nmr1.ioc.ac.ru> X-Minuet-Version: Minuet1.0_Beta_17A Reply-To: X-POPMail-Charset: IBM 8-Bit To: chemistry@www.ccl.net Subject: SUMMARY: 195 Pt NMR calculations Dear Netters, Some days ago I posted the following question: > I am looking for successful examples of theoretical calculations of > 195Pt chemical shifts, which are agree with NMR experiments. > Does someone know (or has) a program to calculate the 'real' values of > chemical shifts? > Could you, please, recommend me some literature about this subject as a > start point? Here are the answers. Thank you very much for all authors !!! If anyone has other interesting information concerning with this subject, please let me know. sincerely, Valentin. MESSAGE 1 ########################################################################## >From schrecke@zinc.chem.ucalgary.ca Mon Apr 29 23:58:15 1996 Received: from zinc.chem.ucalgary.ca by nmr1.ioc.ac.ru with SMTP (WG7Jv1.07b+CWRU/BIOCv1.93) id AA16749 ; Mon, 29 Apr 96 23:54:44 MST Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA18920; Mon, 29 Apr 1996 13:38:27 -0600 From: schrecke@zinc.chem.ucalgary.ca Message-Id: <9604291938.AA18920@zinc.chem.ucalgary.ca> Subject: Re: CCL:Calculation 195Pt chemical shift To: val@nmr1.ioc.ac.ru Date: Mon, 29 Apr 1996 13:38:25 -0600 (MDT) In-Reply-To: <84944.val@nmr1.ioc.ac.ru> from "Valentin P. Ananikov" at Apr 29, 96 08:50:03 pm Reply-To: schrecke@zinc.chem.ucalgary.ca (Georg Schreckenbach) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 1820 Dear Valentin, > I am looking for successful examples of theoretical calculations of > 195Pt chemical shifts, which are agree with NMR experiments. I doubt that you will find anything in this respect. Calculations of heavy element compounds are still very rare. Such a heavy nucleus definitely needs the inclusion of relativistic effects. So far, I am aware of only two first-principle programs that can do this: M. Kaupp's implementation using effective core potentials (therefore only useful for ligand NMR) and our work (IJQC, submitted). We haven't looked at 195Pt though. It is possible that Nakatsuji et al. have done something on 195Pt. But if so, then without relativity, and usually with very small (too small?) basis sets. Exhaustive reviews containing about any chemical shift/shielding calculation are the annual reviews by C. Jameson in Specialist Reports on Nuclear Magnetic Resonance Ed. by G.A.Webb, Royal Society of Chemistry (one volume per year). A good general starting point for the theoretical description of NMR chemical shifts are reviews by D.B. Chesnut, e.g. in: Annual Reports on NMR Spectroscopy, Vol. 29, Academic Press 1994, p. 71 as well as a whole book on the topic: "Nuclear Magnetic Shielding and Molecular Structure", NATO ASI C386, Kluwer Academic Publishers 1993. Yours, Georg P.S. I am looking forward to your summary. ============================================================================== Georg Schreckenbach Tel: (Canada)-403-220 8204 Department of Chemistry FAX: (Canada)-403-289 9488 University of Calgary Email: schrecke@zinc.chem.ucalgary.ca 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 ============================================================================== ########################################################################### MESSAGE 2 ########################################################################### >From e.a.moore@open.ac.uk Tue Apr 30 13:21:01 1996 Received: from venus.open.ac.uk by nmr1.ioc.ac.ru with SMTP (WG7Jv1.07b+CWRU/BIOCv1.93) id AA16787 ; Tue, 30 Apr 96 13:20:45 MST Received: from macmailgate.open.ac.uk by venus.open.ac.uk with SMTP Local (PP) id <16227-0@venus.open.ac.uk>; Tue, 30 Apr 1996 10:19:35 +0100 Message-ID: Date: 30 Apr 1996 10:17:58 +0000 From: "E.A.Moore (Elaine Moore)" Subject: Pt chemical shift To: valentin X-Mailer: Mail*Link SMTP-MS 3.0.2 There are several programs available for calculating chemical shielding from which chemical shift can be obtained by subtracting the chemical shielding of a reference compound. Gaussian94 has GIAO as an option, RPAC can be obtained from Aage Hansen at Copenhagen and I think there is the facility to calculae nmr chemical shieldings in turbomole. However Pt is a difficult nucleus. Most calculations are reasonably reliable for H-F although even O, N and F cause problems in some molecules such as O3 and N2O where a second order calculation is necessary. Calculations on P and Si are becoming more reliable, but transition metals are difficult. Nakatsuji has written a long series of papers in which he has calculated transition metal chemical shifts with apparent success but these are mostly d0 or d10 species. To calculate Pt chemical shifts, ideally you would need to include relativistic effects and would need at least to perform second order calculations and include spin-orbit coupling effects. All-electron calculations would be far too large to perform on any system that you may have access to. You could investigate ECP calculations. Elaine A. Moore ########################################################################### MESSAGE 3 ########################################################################### >From milion@host11.lctn.u-nancy.fr Thu May 02 16:03:40 1996 Received: from host11.lctn.u-nancy.fr by nmr1.ioc.ac.ru with SMTP (WG7Jv1.07b+CWRU/BIOCv1.93) id AA16885 ; Thu, 02 May 96 16:01:57 MST Received: by host11.lctn.u-nancy.fr (AIX 3.2/UCB 5.64/4.03) id AA21067; Thu, 2 May 1996 09:47:34 +0200 Date: Thu, 2 May 1996 09:47:34 +0200 From: milion@host11.lctn.u-nancy.fr Message-Id: <9605020747.AA21067@host11.lctn.u-nancy.fr> To: val@nmr1.ioc.ac.ru >From Milion Nathalie Laboratoire de Chimie theorique Universite Henri Poincare Nancy, France Tel : 83 91 25 96 Dear Mister Ananikov In response to your mail, I send you some references. I work on theoritical calculation of nmr chemical shift, and use the last version of Gaussian (Gaussian 95) which calculates this at Hartree Fock level. If you want to reach correlated level, you could use ACES II program, finalize by Jurgen Gauss.I have find 4 papers of Jurgen Gauss which explain his program : " Coupled-Cluster calculations of nuclear magnetic resonance chemical shifts" by Gauss and Stanton in J.Chem.Phys. "GIAO-MBPT(3) and GIAO-SDQ-MBPT(4) calculations of nuclear magnetic shielding constants" by Gauss im chemical phisics letter 229 (1994) 198-203 "Effects of electron correlation in the calculation of nucl. magn. resonance chemical shift" by Gauss in J.Chem.Phis.99(5), 1 september 1993 "Calculation of nmr chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals" by Gauss in Chemical Physics Letters volume 191 number 6, 17 april 1992 Sincerely yours, Nathalie Milion ########################################################################### From owner-chemistry@ccl.net Sat May 4 08:50:45 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id IAA24370; Sat, 4 May 1996 08:39:47 -0400 (EDT) Received: from risc1.lrm.fi.cnr.it for antonio@risc1.lrm.fi.cnr.it by bedrock.ccl.net (8.7.1/950822.1) id IAA06801; Sat, 4 May 1996 08:39:44 -0400 (EDT) Received: by risc1.lrm.fi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA28066; Sat, 4 May 1996 13:37:17 +0200 Date: Sat, 4 May 1996 13:37:17 +0200 From: antonio@risc1.lrm.fi.cnr.it (Antonio Rosato) Message-Id: <9605041137.AA28066@risc1.lrm.fi.cnr.it> To: chemistry@ccl.net Subject: GRASP Hi everybody. Here comes my question: Does anybody know how to get the program GRASP, and under which conditions? I already tried to search it through internet, and found a site describing some features and giving an e-mail address (grasp@something) >from which I got no reply. Alternatively, does anybody know about any other program that can make a similar job (display surfaces, calculate charge distribution, dipolar moments. ..) Any suggestion is welcome. Please write directly to me, since I am not on the mailing list. Thank you very much. Cheers, Antonio From owner-chemistry@ccl.net Sat May 4 09:02:49 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id IAA24377; Sat, 4 May 1996 08:40:53 -0400 (EDT) Received: from risc1.lrm.fi.cnr.it for antonio@risc1.lrm.fi.cnr.it by bedrock.ccl.net (8.7.1/950822.1) id IAA06804; Sat, 4 May 1996 08:40:50 -0400 (EDT) Received: by risc1.lrm.fi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA28068; Sat, 4 May 1996 13:38:23 +0200 Date: Sat, 4 May 1996 13:38:23 +0200 From: antonio@risc1.lrm.fi.cnr.it (Antonio Rosato) Message-Id: <9605041138.AA28068@risc1.lrm.fi.cnr.it> To: chemistry@ccl.net Subject: GRASP Hi everybody. Here comes my question: Does anybody know how to get the program GRASP, and under which conditions? I already tried to search it through internet, and found a site describing some features and giving an e-mail address (grasp@something) >from which I got no reply. Alternatively, does anybody know about any other program that can make a similar job (display surfaces, calculate charge distribution, dipolar moments. ..) Any suggestion is welcome. Please write directly to me, since I am not on the mailing list. Thank you very much. Cheers, Antonio P.S. In my previous mail I just forgot my e-mail: antonio@risc1.lrm.fi.cnr.it Sorry! From dirkh@Topas.Chemie.Uni-Dortmund.de Sat May 4 10:50:45 1996 Received: from mail.Germany.EU.net for dirkh@Topas.Chemie.Uni-Dortmund.de by www.ccl.net (8.7.1/950822.1) id KAA25154; Sat, 4 May 1996 10:24:55 -0400 (EDT) Received: by mail.Germany.EU.net with SMTP (5.59:20/EUnetD-2.5.4.a) via EUnet id QAA28411; Sat, 4 May 1996 16:24:53 +0200 Received: from localhost.Uni-Dortmund.DE by Topas.Chemie.Uni-Dortmund.de (AIX 3.2/UCB 5.64/OCB-loki-1.0-31011995) id AA13897; Sat, 4 May 1996 16:25:21 +0100 Sender: dirkh@Topas.Chemie.Uni-Dortmund.de Message-Id: <318B76E1.41C6@topas.chemie.uni-dortmund.de> Date: Sat, 04 May 1996 16:25:21 +0100 From: Dirk Hoevener Organization: University of Dortmund (Germany), Department of Chemistry X-Mailer: Mozilla 3.0b2 (X11; I; AIX 2) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: ADF-Band: NO's for lead and halids Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters! I'm new in usind ADF-Band and want to make calculations on lead halids. Now my problem: Im the atomicdata directory only chlorine NO's are given, so that I'm now in search of NO's for lead, fluorine, bromine and iodine. I know, there are hints on NO's in the manual, but I have really problems to translate STO's in NO's Sincerely, Dirk Hoevener -- Dirk Hoevener E-Mail: dirkh@topas.chemie.uni-dortmund.de WWW: http://www.chemie.uni-dortmund.de/~dirkh/dirkh.html