From jabs@chemie.uni-halle.d400.de Wed Oct 6 11:24:38 1993 Date: Wed, 6 Oct 1993 10:24:38 +0100 From: jabs@chemie.uni-halle.d400.de Message-Id: <931006102438*/S=jabs/OU=chemie/PRMD=UNI-HALLE/ADMD=D400/C=DE/@MHS> To: chemistry@ccl.net Subject: ab initio frequencies Hi, i am looking for calculated OH frequencies (ab initio, AM1, PM3) in small alcohols (methanol, ethanol, 2-propanol, 2-phenylethanol ...) and their correlation with the conformational heterogenity of the OH- group. Can anybody help with literature or results in this field. Thanks in advance Andreas From Dave.Gray@durham.ac.uk Wed Oct 6 11:30:48 1993 Date: Wed, 6 Oct 1993 10:30:48 +0100 (BST) From: D Grey Subject: zwitterions with MOPAC (Q) To: CHEMISTRY@ccl.net Message-Id: We have been using MOPAC6.0 to calculate the dipole moment and beta of various organics. In the case of zwitterions we have been running into problems, as there is no net charge on the system. We have tried simulating the charges with sparkles, and creating dummy atoms with modified core charges, neither with much success. Any help would be appreciated. David Gray dave.gray@dur.ac.uk From AZHARI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Wed Oct 6 12:34:22 1993 Date: Wed, 06 Oct 1993 12:34:22 +0000 (O) From: AZHARI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Subject: GAMESS-UK (summary) To: chemistry@ccl.net Message-Id: <01H3SJDCHBHU000DGY@EGFRCUVX.BITNET> Dear Netters: This is a summary of the informations I got about GAMESS-USA, GAMESS-UK and CADPAC. -------------------------------------------------------------------------- PROGRAM COST BITNET ADDRESS PERSON TO CONTACT ------- ---- -------------- ----------------- GAMESS-US free mike@si.fi.ameslab.gov M. Schmidt GAMESS-UK 125 pounds cfs@chem.ruu.nl M. Guest sterling CADPAC $1000 cadpac@theory.chemistry. R. Amos cambridge.ac.uk ----------------------------------------------------------------------- GAMESS-USA and GAMESS-UK can run on a wide range of computers and is availble through e-mail. I do not have the corresponding informations about the CADPAC prgoram but I think it runs also on a wide range of computers. I tried to get the same informations about the HONDO program but it looks that our local IBM representative having a problem finding program. The following is a brief description of the capablities of the GAMESS-UK program provided to me by M. Guest from CFS (computing for science). Adel El-Azhary Chemistry Department Cairo University Giza, Egypt Please find enclosed additional information as to the GAMESS-UK package +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ GAMESS--UK VERSION 1.0 -- February 1993 Computing for Science Ltd. SERC Daresbury Laboratory Warrington, WA4 4AD UK (+44) 925-603240 (Phone) (+44) 925-603634 (FAX) GAMESS-UK is an ab initio molecular electronic structure program for performing SCF- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations. Based on the original GAMESS software >from the National Resource for Computational Chemistry (NRCC, 1981), development of the code over the past decade has been coordinated by the Science and Engineering Research Council (SERC) Daresbury Laboratory, and carried out by an International Consortium comprising Dr. M.F. Guest (SERC Daresbury Lab., UK), Dr J.H. van Lenthe (Utrecht University, The Netherlands), Dr. J. Kendrick (ICI plc Ltd, Wilton, UK) and Dr. K. Schoffel (Norsk Hydro, Norway). Recognising the increasing effort required in the support of large scale computational chemistry codes, SERC has granted the above consortium, through Computing for Science Ltd, an exclusive licence to market the code and related products, with a view to generating income to be dedicated to the upkeep, development and maintenance of the software. Hardware Platforms GAMESS--UK is currently available on a wide range of supercomputers, superminis and workstations. Recent implementations include those on the Cray Y-MP, Convex C3800 and C220, Hewlett Packard 9000 Series Model 7xx, IBM RS6000-based models, DEC (DEC Station 5000 series and Alpha AXP family), Silicon Graphics (Challenge and Indigo family) and Sun (SparcStation 10). Parallel versions are available for the Intel iPSC/860, both transputer and i860-based Meiko Computing Surfaces, and workstation clusters (both homogeneous and heterogeneous) from Hewlett Packard and IBM. Application Areas GAMESS-UK may be used for a variety of types of investigations including: 1. Theoretical studies of reaction surfaces; SCF, MCSCF and correlated second-order Moller Plesset (MP2) calculations of equilibrium and transition structure geometries, and the evaluation of force constants and vibrational frequencies at these stationary points. 2. Energy assignments in the entire field of electronic spectroscopy; calculation of IR and Raman intensities, together with the spectroscopic properties of highly excited molecular and ionic states; evaluation of transition moments. 3. Graphical and numerical analysis of Hartree-Fock and correlated wavefunctions. 4. Generation of zero-order wavefunctions required in the more extensive treatments of dynamical correlation energy. Applicability to general systems with many electrons in this treatment of dynamical correlation energy. Benchmark treatments of correlation energy using Full-CI calculations. 5. Theoretical mechanistic studies of chemisorption in heterogeneous catalysis. 6. Reaction field studies of solvation effects. 7. Treatment of bio--organic and related molecules through Direct-SCF and Direct-MP2 calculations and electrostatic potential analysis. Version 1.0 of the code is now available as a series of modules, GAMESS-1 - GAMESS-9). A summary of the features of each module is provided below: Summary of GAMESS-UK Functionality 1. GAMESS-1 - Hartree Fock: - SCF-Energies: conventional and in-core - SCF-Gradients: conventional and in-core - SCF-Frequencies: numerical and analytical 2nd derivatives - Parallelized conventional SCF - Restricted and unrestricted open shell SCF - Generalized valence bond; 2. GAMESS-2 -- Electron Correlation: - MP2 Energies and gradients - MP2 Frequencies for closed and open shell - MP3 Energies - MCSCF Energies and gradients - CASSCF Energies, gradients and numerical 2nd derivatives - MR-DCI Energies, properties and transition moments - Full-CI - Green's functions calculations of Ionization Potential; 3. GAMESS-3 -- direct-SCF and direct-MP2: - Direct-SCF Energies, analytical gradients, and numerical 2nd derivatives - Direct-MP2 Energies, analytical gradients, and numerical 2nd derivatives - Parallelized direct-SCF and gradients; 4. GAMESS-4 -- Molecular Properties: - Mulliken and Lowdin population analysis - Electrostatic Potential-Derived Charges - Distributed Multipole Analysis - IR and Raman Intensities - Multipole Moments - Polarizabilities & Hyperpolarizabilities - Solvation Effects; 5. GAMESS-5 -- Pseudopotentials: - Local and non-local pseudopotentials; 6. GAMESS-6 -- Visualisation: - Pre and post-processing (scheduled for Autumn '93); 7. GAMESS-7 -- Density functional (scheduled for Autumn '93) 8. GAMESS-8 -- Hybrid QM + MM (scheduled for Spring '94) 9. GAMESS-9 -- Semi-empirical (scheduled for Spring '94): - MNDO, AM1, and PM3 hamiltonians; From mmconn@esau.mit.edu Wed Oct 6 04:52:07 1993 Date: Wed, 6 Oct 93 08:52:07 -0400 From: mmconn@esau.mit.edu (morgan conn) Message-Id: <9310061252.AA15850@esau.mit.edu> To: chemistry@ccl.net Subject: Xray refinement Netters, A colleague of mine writes: >I'm looking for any utilities that might facilitate manipulation of the Shelxl >input files, (i.e. permit graphical naming of electron density peaks, etc.). >Does anyone know of public domain utilities that might do such a thing? mmc ********************************************************* Morgan Conn MIT Chemistry, 18-148, Cambridge, MA 02139; mmconn@esau.mit.edu, 617.253.6438, 617.253.7929 (fax) ********************************************************* From pak@cgl.ucsf.EDU Tue Oct 5 23:16:35 1993 Date: Wed, 6 Oct 93 06:16:35 -0700 Message-Id: <9310061316.AA19056@socrates.ucsf.EDU> From: pak@cgl.ucsf.edu (Peter Kollman) To: chemistry@ccl.net Subject: conjugation in molecular mechanics Another note on this issue: In Weiner et al, jacs, 1984, we present in table I an interpolation scheme for torsional potentials around sp2-sp2 bonds involving C-C and C-N...although in this and the jcc,1986 force field paper we don't present parameters for biphenyl, a person could use this scheme and the bond lengths in biphenyl to get a reasonable torsional potential, which should treat the amount of partial double bond character in the C-C bond between rings reasonably...Y. Sun has done this in his v+)t| From crawdad@smerdis.ccqc.uga.edu Wed Oct 6 04:20:40 1993 From: crawdad@smerdis.ccqc.uga.edu (Daniel Crawford) Message-Id: <9310061320.AA23858@smerdis.ccqc.uga.edu> Subject: Re: model potentials in cadpac 5.0 To: chemistry@ccl.net Date: Wed, 6 Oct 1993 09:20:40 -0500 (EDT) Miquel Duran writes: > does someone know whether model potentials are available in > CADPAC v5.0? If they are, how are they specified for a given > atom? > There are model potentials available in cadpac 5.0, I believe. First, the modpot.dat file must be linked to FORTRAN unit 2. The potentials are obtained by placing the keyword "MP" on the line after the atom name, Z value, and geometry in the ATOMS directive. For example (from the distribution): ATOMS COPPER 29 POL 3.505 75 D 0 MP 1 S 5 1 8.36994 0.094256 2 2.09394 -0.197808 3 0.893787 -0.108993 4 0.102440 0.591288 5 0.036394 0.506664 2 D 5 1 38.4224 0.044154 2 9.91260 0.242367 3 3.12112 0.453371 4 0.957792 0.431286 5 0.260133 0.211195 3 S 1 1 0.5 1.0 4 D 1 1 0.12 1.0 END In this example, a valence basis has been added to the ECP for Cu. According to the distribution, this basis is, of course, for example purposes only, and should not be taken seriously. But, I think it gets the point across. I hope that this helps. -Daniel -- T. Daniel Crawford Center for Computational Quantum crawdad@smerdis.ccqc.uga.edu Chemistry From pak@cgl.ucsf.EDU Tue Oct 5 23:41:01 1993 Date: Wed, 6 Oct 93 06:41:01 -0700 Message-Id: <9310061341.AA19219@socrates.ucsf.EDU> From: pak@cgl.ucsf.edu (Peter Kollman) To: chemistry@ccl.net Subject: conjugation in molecular mechanics In Weiner et al, 1984, Table I is a linear interpolation scheme that lets you derive reasonable torsional potentials for sp2-sp2 atom connections given the bond lengths...thus, even though that paper and the all atom incarnation in jcc,1986 didn't study biphenyls, it is clear what to do as a first guess that should be reasonable... This issue just reinforces the obvious, but perhaps worth reempha- sizing, that molecular mechanics is not the "black box" like qm, where all that is needed are coordinates and atomic number. When a force field like mm2 or weiner et al is presented in the literature, with atom types such as aromatic carbons, one must be careful in extrapolating these to new bonding situations...each case must be dealt with in this way, since molecular mechanics is only as transferable as the underlying electronic structure is. Of course, if one wishes to apply these methods, which one can do, to large data bases of thousands of molecules, where one cannot think through these issues of transferability in the detail they "deserve", one relies on the cleverness of the programs, mainly commercial, which interpret these bonding situations and turn them into the appropriate atom types or create new ones as appropriate. Now there are many ways to deal with this, the most elegant being the MMPI approach, where some qm is done to determine each bond order and thus, the torsional potential and various empirical schemes which are less elegant. But given that this issue has appeared in the literature long ago(I don't know when the first papers were), everyone should be aware that one can't take "atom types" as presented as "transferable without thought", particularly to conjugated systems. Peter Kollman pak@cgl.ucsf.edu From DSMITH@uoft02.utoledo.edu Wed Oct 6 04:57:57 1993 Date: Wed, 06 Oct 1993 09:57:57 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: MacroModel and biphenyl To: chemistry@ccl.net Message-Id: <01H3SDTUIEWC004ZN2@UOFT02.UTOLEDO.EDU> I have been cross-posting a number of the messages discussing the torsional parameter/treatment, particularly wrt biphenyl. This one may be of interest to the more general community that reads the OSC mail exploder. BTW, if you are interested in learning more about the MacroModel mail exploder, send a request to me and I will forward the information rather than taking up too much band width with a general announcement. Doug Douglas A. Smith Assistant Professor of Chemistry and of Medicinal and Biological Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu ========================================================================== From: IN%"peon@kth.se" "Per-Ola Norrby" 6-OCT-1993 04:32:32.33 To: IN%"mmodinfo@uoft02.utoledo.edu" CC: Subj: torsional parameters There have been a few comments about they way MM2 supposedly treat torsional parameters, especially biphenyl. Just to clear up a few things, MM2 does differentiate between the bonds in the ring and the "single" bond between the rings, and not just in the MacroModel implementation either. However, the approaches are different in MacroModel with MM2* parameters and original MM2. MacroModel identifies certain known substructures and assignes special parameters to special cases. In MM2, the complete conjugated system is identified and a simple quantum chemical calculation is performed to determine all bond orders (Huckel type, but not Huckel, I believe it is PPP?). From these bond orders, the correct stretching and torsional parameters are determined. Constants used in this interpolation are among the parameters that have to be determined for MM2 force field. Note: this was a pretty late addition to MM2, early versions like MM2(82) and others based on that like MMX does not contain this feature. I think it was added in 84? 85? (I am doing this >from memory, I may be wrong). MacroModel has the advantage of speed and higher accuracy for the specific cases for which it has been parameterized, the method used by MM2 is more general but still has a good accuracy. I THINK biphenyl was used specifically in the parameterization. Per-Ola Norrby The Royal Institute of Technology From sam@ncsa.uiuc.edu Wed Oct 6 04:58:46 1993 Date: Wed, 6 Oct 93 09:58:46 CDT From: sam@ncsa.uiuc.edu (Sam Milosevich) Message-Id: <9310061458.AA26404@landrew.ncsa.uiuc.edu> To: b_duke@lacebark.ntu.edu.au Subject: Re: Supercomputing and the transformation of science. > From: b_duke@lacebark.ntu.edu.au Wed, 6 Oct 1993 12:31:00 -0600 (CDT) > > ... I have just read a most interesting review by Tony Hey (Professor of > Computation, University of Southampton, UK) in the "Times Higher Education > Supplement (published in UK) of "Supercomputing and the transformation of > science", by William Kaufmann and Larry Smarr, Scientific American Library > ... I would like to hear of others views. Has anyone on the comp > chem list seen this book? Is it as important as the reviewer is saying? The book, "Supercomputing and the Transformation of Science", is full of examples of how supercomputing has been used in various disciplines of science and engineering. It is a fairly short, very well-illustrated volume which, like most Scientific American publications, is very readable. Larry Smarr is the founding Director of NCSA, the National Center for Supercomputing Applications, and has a broad perspective on supercomputing. ---Sam Milosevich (NCSA Industrial Partner, sam@ncsa.uiuc.edu) From wgalazka@chem.uw.edu.pl Wed Oct 6 12:02:21 1993 Organization: Department of Chemistry, University of Warsaw From: "Wojciech Galazka" Date: Wed, 6 Oct 93 18:02:21 CST Message-Id: <579.wgalazka@zoolook.chem.uw.edu.pl_POPMail/PC_3.2.3_Beta_2> To: chemistry@ccl.net Subject: MOPAC6 FOR PC? > > Does anyone have, or know of, a ported version of MOPAC 6 for a PC? > I tried to compile files from sunmopac6.tar.Z (SUN ported MOPAC 6.0) using Microsoft Optimizing Fortran v 5.0. Compilation process went smoothly but linker printed an error 'Too many segments' and all failed. This means fortran from Microsoft does not manage with such serious programs. I think NDP Fortran (vendor: Microvay) would be a better compiler, but I did no tryings. It would be better to use any UNIX-based machines - no more problems with memory capacity or a good fortran compiler //////////////////////////////////////////////////////////// // // // Wojciech Galazka // // Computer Center // // Chemistry Department, University of Warsaw // // Pasteura 1, 02-093 Warsaw, Poland // // // // wgalazka@zoolook.chem.uw.edu.pl // //////////////////////////////////////////////////////////// From kalpana@gibbs.oit.unc.edu Wed Oct 6 19:40:26 1993 Date: Wed, 6 Oct 1993 14:39:26 +0501 (EDT) From: Kalpana Krishnaswami Subject: subscribe to list To: chemistry@ccl.net Message-Id: The network problems that we had at our site seem to be resolved so could you please resubscribe me to the comp-chem list. Thanks Kalpana From stoutepf@chemsci1.es.dupont.com Wed Oct 6 11:29:43 1993 Message-Id: <9310062028.AA02234@chemsci1.es.dupont.com. chemsci1 chemsci1.es.dupont.com> Date: Wed, 6 Oct 1993 16:29:43 -0500 To: chemistry@ccl.net From: stoutepf@chemsci1.es.dupont.com (Pieter Stouten) Subject: Re: conjugation in molecular mechanics On Wed, 6 Oct 93 06:16:35, Peter Kollman wrote: >we don't >present parameters for biphenyl, a person could use this scheme and >the bond lengths in biphenyl to get a reasonable torsional potential, >which should treat the amount of partial double bond character in >the C-C bond between rings reasonably...Y. Sun has done this > We had developed a biphenyl description way back in 1988 for use with the GROMOS united atom force field. I still intend to write it all up one day :-)). We had a simple description with separate stretch and torsion terms and a complicated one with coupled stretch/torsion terms. Both versions gave similar results in terms of the distribution of the torsion about the central bond. United atoms are no longer fashionable, but if anybody wants to have the parameters, just let me know. Pieter Stouten, Senior Research Scientist || Computer Aided Drug Design Group || The Du Pont Merck Pharmaceutical Company || Adventures get spoiled P.O. Box 80353, Wilmington, DE 19880-0353 || by being reduced to data Phone: +1 (302) 695 3515 || -- Fax: +1 (302) 695 2813 || Poul Anderson ARA/Fax: +1 (302) 695 4324 || E-mail: stoutepf@chemsci1.es.dupont.com || From jomal@chopin.dfq.ufrj.br Wed Oct 6 18:14:13 1993 Date: Wed, 6 Oct 1993 18:14:13 GMT From: jomal@dfq.ufrj.br (Joao Otavio M.A. Lins ) Message-Id: <9310061814.AA15882@dfq.ufrj.br> To: chemistry@ccl.net, dave.gray@durham.ac.uk Subject: Re: zwitterions w/ MOPAC Dear David. IHMO, the Hartree-Fock method is not suitable to calculate properties of zwitterions, either at ab-initio or semi-empirical levels. You'll need to perform some kind of multiconfigurational method, like MCSCF or GVB. The correlation effects will be very important too and can not be neglect. And if you plan to compare these properties with condensed phase data, you will need to include the solvent effects either with the supermolecule (not desireable) or SCRF approaches. As you can see, this is not an easy task. (: Hope this helps, Joao O.M.A. Lins Theoretical Chemistry Group ______________________________________________________________________ Instituto de Quimica da U.F.R.J. email: jomal@dfq.ufrj.br Centro de Tecnologia, bloco A, sala 412 voice: (55)(21) 590-9890 Cidade Universitaria fax : (55)(21) 290-4746 21949-900 - Rio de Janeiro - RJ BRAZIL ______________________________________________________________________ From paul@simulate.chem.vt.edu Thu Oct 7 54:26:53 1993 From: paul@simulate.chem.vt.edu (Paul Gregory) Message-Id: <9310070112.AA11922@simulate.chem.vt.edu> Subject: RE: MOPAC for PC To: chemistry@ccl.net Date: Wed, 6 Oct 1993 21:12:53 +22305714 (EDT) Forwarded message: > > > > > Does anyone have, or know of, a ported version of MOPAC 6 for a PC? > > > I tried to compile files from sunmopac6.tar.Z (SUN ported MOPAC 6.0) > using Microsoft Optimizing Fortran v 5.0. Compilation process went > smoothly but linker printed an error 'Too many segments' and all failed. > This means fortran from Microsoft does not manage with such serious > programs. I think NDP Fortran (vendor: Microvay) would be a better > compiler, but I did no tryings. It would be better to use any UNIX-based > machines - no more problems with memory capacity or a good > fortran compiler I have Microsoft Optimizing Fortran v 5.0, which includes support for OS/2, installed on OS/2 2.1. I have managed to compile and run very big programs which I usually run on the RS/6000 with no problems. You might want to try it. Of course, OS/2 does not have all the memory limitations that DOS has. V. Paul Gregory Department of Chemistry Internet: paul@simulate.chem.vt.edu Virginia Tech ,/\ Blacksburg, Virginia ,/ `\/`'\ 24061-0212 ,/\/ / ,/ <_ ._. / `\ / / ,/\_ _/' `-`-\ |/ ,/' `_'_' * Blacksburg \_> ' ,/' \__>_/\ +----------------------------------------------+ From vazquez@iqm.unicamp.br Wed Oct 6 19:32:02 1993 From: Pedro A M Vazquez Message-Id: <9310070132.AA04251@styx.iqm.unicamp.br> Subject: MOPAC6 FOR PC? (fwd) To: chemistry@ccl.net Date: Wed, 6 Oct 1993 22:32:02 -0300 (GMT-3:00) > From: "Wojciech Galazka" > To: Multiple recipients of list > Subject: MOPAC6 FOR PC? > > > > > Does anyone have, or know of, a ported version of MOPAC 6 for a PC? > > > I tried to compile files from sunmopac6.tar.Z (SUN ported MOPAC 6.0) > using Microsoft Optimizing Fortran v 5.0. Compilation process went > smoothly but linker printed an error 'Too many segments' and all failed. > This means fortran from Microsoft does not manage with such serious > programs. I think NDP Fortran (vendor: Microvay) would be a better > compiler, but I did no tryings. It would be better to use any UNIX-based > machines - no more problems with memory capacity or a good > fortran compiler > We are using three methods to compile big fortran packages for i386/i486 based PC's: (1) To do it under one of free Unix clones available from the net (Linux, FreeBSD, Net-BSD). No doubt the best. (2) To do it under DOS using the f2c plus DJGPP (port of gnu cc to dos with vm extensions). Problems due to DOS limitations, but it works. (3) For very complex compilation procedures (e.g. pre-activation of code) DOS is unusable, then we use the Unix box to create all object files (*.o) and then simply move them to the DOS machine and link it. Using DJGPP/f2c you'll be "limited" to use "only" 128M bytes of ram plus swap :-) The results are reasonable good, we've benchmarked GAMESS in a 386/387 40 MHz and in a 486 33 MHz machine running FreeBSD the results are : ROHF grad RHF E RHF hess MCSCF E BENCH10 BENCH4 BENCH13 BENCH7 ------- ------ ------- ------ microVAX II 7644 ( ) 8716 (56.9) 47620 (57.0) 47472 (56.3) IBM RT m135 3618 ( ) 3720 (24.3) 23217 (27.8) 37004 (43.9) Celerity C1260D 4075 ( ) 3993 (26.1) 21272 (25.5) 24677 (29.2) VAXstn 3200 2395 ( ) 2525 (16.5) 13075 (15.7) 14396 (17.1) >>>>> 386 DX 40MHz 2049 ( ) 2174 (14.2) v Stardent 1500 1414 ( ) 1482 (9.68) 3985 (4.78) 3499 (4.15) Sun SPARCstn 1 1242 ( ) 1430 (9.35) 6632 (7.95) 7547 (8.95) Sun SPARCstn 370 902 ( ) 859 (5.61) 3945 (4.73) 4314 (5.11) >>>>> 486 DX 33MHz 890 ( ) 859 (5.61) DECstn 3100 730 ( ) 692 (4.52) 3235 (3.88) 4299 (5.10) In both cases the machines were also accepting logins, running X, etc, the big advantage of having Unix in your PC instead of DOS or Windows IMHO. Regards Pedro From mail Wed Oct 6 14:20:26 1993 Date: Wed, 6 Oct 1993 14:05:13 -0400 From: hyper!guo (Yufei Guo) Message-Id: <9310061805.AA27247@hyper.hyper.com> To: chemistry@ccl.net Subject: experimental NMR chemical shifts Dear Netters: Could somebody tell me where I may find up-to-dated experimental chemical shifts for various organic and inorganic compounds? Are there any collections of experimental chemical shifts in the literature? Thank you in advance! Yufei Guo email: guo@hyper.com Tel. (519)886-1142