C13 nmr chemical shifts - summary I

 This is the "first part" from the  summary of responses to question
 concerning
 programs to calculate the C13 nmr chemical shifts.
 My original question was:
 > Does anybody know where I can find a program to calculate the C13 NMR
 > chemical shifts?
 Thanks to all who responded.
 --------------------o--------------------
 From: mirko %-% at %-% SARA.NL (Mirko Kranenburg)
 Hello Elcana,
 ChemIntosh v3 has a 13C plug-in module. I only know it exists, I have no
 idea about its accuracy.
 I can find the adress of the manufacturer for you if you are interested.
 Best regards,
 Mirko Kranenburg
 Universiteit van Amsterdam
 J.H. van 't Hoff Research Institute
 Dept. of Inorganic Chemistry and Homogeneous Catalysis
 Nieuwe Achtergracht 166
 1018 WV Amsterdam
 The Netherlands
 tel. +31-20-5256417
 fax. +31-20-5256456
 e-mail: mirko %-% at %-% sara.nl
 --------------------o--------------------
 From: KAMAL  <kamal %-% at %-% centre.univ-orleans.fr>
 Hi Elcana
 In the program VAMP from oxford molecular ltd
 you can calculate the C13 NMR
 chemical shifts using Neural Network
 kamal
 --------------------o--------------------
 From: rull %-% at %-% rhino.chem.ruu.nl (Ton Rullmann)
 Did you try asking the NMR usenet group: bionet.structural-nmr ?
 You could also send a mail to the corresponding discussion list:
 str-nmr %-% at %-% net.bio.net.
 Hope this helps,
 Ton.
 --
 | Ton Rullmann                                NMR Spectroscopy            |
 | Bijvoet Center for Biomolecular Research  | Tel. : int+31.30.533641     |
 | Utrecht University, Padualaan 8,          | Fax  : int+31.30.537623     |
 | 3584 CH Utrecht, The Netherlands          | Email: rull %-% at %-%
 nmr.chem.ruu.nl |
 --------------------o--------------------
 From: "E.A.Moore (Elaine Moore)" <E.A.Moore %-% at %-%
 open.ac.uk>
 For ab initio calculations you can obtain GIAO from Peter Pulay or RPAC from
 AAge Hansen. GIAO is also in GAUSSIAN 94. I believe there is also a
 semi-empirical package based on INDO which would be appropriate for large
 molecules.
 --------------------o--------------------
 From: john %-% at %-% cv1.chem.purdue.edu (John J. Nash)
 Dear Elcana,
 I can suggest a couple of programs for calculating C-13 chemical shifts.
 The first is the C-13 module which attaches to the popular chemical
 drawing program ChemWindow (or ChemIntosh for the Mac). I recently wrote
 a review article on this program. See: Nash, J. J., J. Chem. Inf. Comput.
 Sci., 1994, 34, 1338.
 There is also a new program called HyperNMR available from Hypercube, Inc.
 This is the same company that produces the program Hyperchem. I have not
 yet tried HyperNMR.
 I don't know how accurately you want the data. The C-13 module in ChemWindow
 is decent although errors average about 5 ppm. HyperNMR would give you a
 more rigorous approach than ChemWindow's module.
 Hope this helps,
 John Nash
 Purdue University
 john %-% at %-% cv1.chem.purdue.edu
 --------------------o--------------------
 From: polowin %-% at %-% hyper.hyper.com (Joel Polowin)
 Our HyperNMR software calculates C13 (and proton) shifts and coupling
 constants; it also calculates shifts for N15, F19, and P31.  It's a
 software package for _a priori_ prediction of one-dimensional NMR spectra.
 Input can be in the form of a MOPAC Z-matrix file or in our own .HIN
 format; HyperNMR is most easily used in conjunction with our HyperChem
 package, although it does not need to be.  The academic prices for
 HyperNMR and HyperChem are US$695 and $995, respectively.
 Regards,
 Joel
 Joel Polowin, Ph.D.   Manager, Scientific Support
 Email to: polowin %-% at %-% hyper.com
 Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040
 Info requests to: info %-% at %-% hyper.com    Support questions to: support %-%
 at %-% hyper.com
 Email group: Send "subscribe hyperchem" to hyperchem-request %-% at
 %-% hyper.com
 --------------------o--------------------
 From: RKLINE %-% at %-% irp.nida.nih.gov
 Softshell International Ltd.
 1600 Ute Avenue
 Grand Junction, CO 81501-4622 USA
 (970)242-7502
 This company sell a Windows based program to estimate C13 chemical
 shifts.
 Dr. Rik Kline
 National Institute on Drug Abuse, NIH
 Med. Chem., Psychobiology Section
 P.O. Box 5180
 Baltimore, MD 21224 USA
 rkline %-% at %-% irp.nida.nih.gov
 --------------------o--------------------
 From: jtgolab %-% at %-% amoco.com (Joe Golab)
 Hi:
 I am not sure of the accuracy you require, however, Softshell International
 has a C-13 NMR module for their ChemWindow/ChemIntosh program.  From the
 structure that you draw, the module will predict the chemical shifts.
 Contact Rebecca Roseberry, 303-242-7502 at Softshell for more infomation.
 :Joe
  jtgolab %-% at %-% amoco.com
  (708) 961-7878  <SOCON 8 231 7878>
  | Things that get rewarded get done. |
 --------------------o--------------------
 From: "Craig Shelley" <craigs %-% at %-% softshell.com>
                       Subject:                              Time:  7:25 AM
   OFFICE MEMO         C-13                                  Date:  4/11/95
 We publish a program for predicting C-13 NMR shifts.  The price is $149.  It
 requires ChemWindow or ChemIntosh.  For pricing and/or a catalog of all our
 products send e-mail to info %-% at %-% softshell.com.
 --------------------o--------------------
 From: Andreas Goeller <goeller %-% at %-% organik.uni-erlangen.de>
 		Dear Mr Anselmo Elcana de Oliveira,
 we have developed a semiempirical program package VAMP, which as
 one facility does 13C NMR chemical shifts with neural networks.
 There is a publication in the new Journal of Molecular Modelling.
 You can get an abstract at
 		http://derioc1.organik.uni-erlangen.de/info/about-JMOLMOD.html
 The program is available at Oxford Molecular Ltd
 	http://www.organik.uni-erlangen.de/info/OML/about-OML.html
 If you like "sophisticated" ways of 13C NMR shifts you also can use
 IGLO (see GAUSSIAN or Turbomole) or other program packages. These all
 require serious amounts of computation time.
 			Yours, Andreas Goeller
 --------------------o--------------------
 From: "Diana Tarasiewicz" <dianat %-% at %-% softshell.com>
 Hello!
 I work for SoftShell International, we have a program available that will
 predict C-13 NMR shifts for you.  It is an add-on module to our chemistry
 drawing
 software called ChemWindow for the Windows platform, and ChemIntosh for the
 Macintosh.  I will gladly mail you a catalog with all our products, or I could
 fax you some information about the programs.  My email address is
 dianat %-% at %-% softshell.com.
 Please let me know how I can be of assistance.
 Sincerely,
 Diana M. Tarasiewicz
 International Sales Manager
 dianat %-% at %-% softshell.com
 --------------------o--------------------
 From: scheiner %-% at %-% iris30.biosym.com (Andy Scheiner)
 Elcana,
 Turbomole (an ab initio electronic structure program
 available from Biosym Technologies) can be used to
 calculate NMR shifts for C13 (or any other NMR active
 nucleus).  It uses the direct GIAO method (1-3) for calculation of
 the magnetic field derivatives.
 If you would like more detailed information, please let
 me know.
 (1) R. Ditchfield "Self-Consistent Perturbation Theory of Diamagnetism.
     I. A Gauge-Invariant LCAO Method for N.M.R. Chemical Shifts", Mol.
     Phys., 27, 789 (1974).
 (2) K. Wolinski, J. F. Hinton, and P. Pulay, "Efficient Implementation
     of the Gauge-Independent Atomic Orbital Method for NMR Chemical
     Shift Calculations", J. Am. Chem. Soc., 112, 8251 (1990).
 (3) M. Haser, R. Ahlrichs, H. P. Baron, P. Weis, and H. Horn, "Direct
     Computation of Second-Order SCF Properties of Large Molecules
     on Workstation Computers with an Application to Large Carbon
     Clusters", Theor. Chim. Acta, 83, 455 (1992).
 ================================================================
 Andrew C. Scheiner			Phone: (619) 546-5346
 Biosym Technologies, Inc.		scheiner %-% at %-% biosym.com
 ================================================================