From xiaopeng@astro.ocis.temple.edu Thu Apr 25 14:03:48 1996 Received: from astro.ocis.temple.edu for xiaopeng@astro.ocis.temple.edu by www.ccl.net (8.7.1/950822.1) id MAA00270; Thu, 25 Apr 1996 12:51:14 -0400 (EDT) Received: (from xiaopeng@localhost) by astro.ocis.temple.edu (8.7.1/8.7.1) id MAA18613; Thu, 25 Apr 1996 12:50:09 -0400 (EDT) Date: Thu, 25 Apr 1996 12:50:08 -0400 (EDT) From: Peng To: hrusak@zeus1.ims.ac.jp cc: CHEMISTRY@www.ccl.net Subject: Re: your mail In-Reply-To: <9604241238.AA19874@zeus1.ims.ac.jp> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 24 Apr 1996 hrusak@zeus1.ims.ac.jp wrote: > > Dear Netters, > > Just today I learned, that Gaussian94 versions C and below has some > error in the frequency part (at least for the CRAY PLATFORMS). I do not > know any details but it seems to be serious, since the computer center > in Berlin deleted the the program and is waiting for the revision D. > The error seems to show up in the frequency calculations if some point > groups were used (C3h etc.). I could not get any details about the > failures and thus I would like to ask the broad community, if some body > is aware of discrepancies between the calculated (G94) frequencies and > numbers obtained by other programs. It was claimed that the RS6000 results > are corect and CRAY computers posses wrong (even imaginary) frequencies in > the output. Although it is claimed that the RS6000 results are correct. According to my work. It is not true. Take Dimethylacetylene and try to do the frequency caculation, usually you will always get a saddle point. (it is D3H point group), finally I got a local minium, but it is a D2h point group. If you like, I can give you my input file and result. > > Jan Hrusak > > IMS Okazaki > Japan > > > --- > 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 > --- > xiaopeng ======================================================= Chemistry Graduate student 215-2047149(office) 215-5357188(home) xiaopeng@astro.ocis.temple.edu URL: http://astro.ocis.temple.edu/~xiaopeng ====================================================== From owner-chemistry@ccl.net Thu Apr 25 16:48:57 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id PAA02361; Thu, 25 Apr 1996 15:58:32 -0400 (EDT) Received: from relay5.UU.NET for frisch@lorentzian.com by bedrock.ccl.net (8.7.1/950822.1) id PAA23855; Thu, 25 Apr 1996 15:58:29 -0400 (EDT) Received: from uucp2.UU.NET by relay5.UU.NET with SMTP id QQamzv08059; Thu, 25 Apr 1996 15:58:25 -0400 (EDT) Received: from m10.UUCP by uucp2.UU.NET with UUCP/RMAIL ; Thu, 25 Apr 1996 15:58:26 -0400 Received: from mjf by m10.lorentzian.com; Thu, 25 Apr 1996 15:17:41 -0400 Received: by mjf (AIX 4.1/UCB 5.64/4.03) id AA11636; Thu, 25 Apr 1996 15:17:41 -0400 From: frisch@lorentzian.com (Mike Frisch) Message-Id: <9604251917.AA11636@mjf> Subject: Re: Gaussian 94 Cray/Parallel/RevC frequency problem To: chemistry@ccl.net Date: Thu, 25 Apr 1996 15:17:41 -0400 (EDT) In-Reply-To: <9604241238.AA19874@zeus1.ims.ac.jp> from "zeus1.ims.ac.jp!hrusak" at Apr 24, 96 09:37:58 pm X-Mailer: ELM [version 2.4 PL24] Content-Type: text uunet!zeus1.ims.ac.jp!hrusak writes: > > Just today I learned, that Gaussian94 versions C and below has some > error in the frequency part (at least for the CRAY PLATFORMS). I do not > know any details but it seems to be serious, since the computer center > in Berlin deleted the the program and is waiting for the revision D. > The error seems to show up in the frequency calculations if some point > groups were used (C3h etc.). I could not get any details about the > failures and thus I would like to ask the broad community, if some body > is aware of discrepancies between the calculated (G94) frequencies and > numbers obtained by other programs. It was claimed that the RS6000 results > are corect and CRAY computers posses wrong (even imaginary) frequencies in > the output. > > Jan Hrusak Actually, there was a bug only on when running in parallel, only on the Cray and only in Revision C (not earlier or later versions). Cray users of G94 should upgrade to RevD, or run frequencies using only one processor. The Berlin site was sent a RevD.2 tape on April 12. Mike Frisch From owner-chemistry@ccl.net Thu Apr 25 16:49:02 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id QAA02420; Thu, 25 Apr 1996 16:11:35 -0400 (EDT) Received: from zinc.chem.ucalgary.ca for schrecke@zinc.chem.ucalgary.ca by bedrock.ccl.net (8.7.1/950822.1) id QAA24042; Thu, 25 Apr 1996 16:11:28 -0400 (EDT) From: Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA29473; Thu, 25 Apr 1996 13:58:34 -0600 Message-Id: <9604251958.AA29473@zinc.chem.ucalgary.ca> Subject: Magnetic susceptibility -- summary To: chemistry@ccl.net Date: Thu, 25 Apr 1996 13:58:33 -0600 (MDT) Reply-To: schrecke@zinc.chem.ucalgary.ca (Georg Schreckenbach) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Dear netters, this is the summary to my recent question about computational methods to calculate magnetic susceptibilities. The collective wisdom of the net was again amazing, and I thank everybody who took the time to answer! This was my question: I am interested in calculations of the magnetic susceptibility, among other (static) magnetic properties. I know that the susceptibility is calculated in the IGLO program. I also know some references for this -- simply read about any IGLO paper. (good starting points are the various reviews of the IGLO method, e.g., W. Kutzelnigg et al, in: NMR Basic Principles and Progress, Vol.23, Springer-Verlag, Berlin, 1990, p. 165 W. Kutzelnigg et al, in: Nuclear Magnetic Shielding and Molecular Structure (W. Tossell, Ed.), NATO ASI Vol. C386, Kluwer, Dordrecht, 1993, p. 141 among others. The original references can be traced from the reviews) My question now is, are there other implementations of the susceptibility? I am curious about all kinds of methods, ab initio (like IGLO), DFT, semi-empirical ... ============================================================================== And here are the answers: ============================================================================== Steven Creve wrote Yes there are!! You should contact Denis R. Salahub: the calculation of all kinds of magnetic properties are implemented in his DFT-program: deMon. This program uses SOS-DFPT (=sum-over-states density functional perturbation theory) to calculate the second order properties in an IGLO manner. I would really appreciate it if you would send a summary of the answers to me or to the net, because I'm very interested in NMR & ESR parameters too. Thanks in advance Steven steven.creve@chem.kuleuven.ac.be ============================================================================== [Comment of G.S.:] I knew the work of Malkin / Salahub / Kaupp et al. myself but I hadn't come across anything about the susceptibility. Therefore, I doubt that the magnetic susceptibility is one of the many properties in deMon (cf. also the letter of Martin Kaupp below that doesn't mention anything like that) Maybe someone can update me with an appropriate literature reference about this point? ============================================================================== Doug Fox writes: Gaussian 94 can compute the susceptibility for the two multiple gauge methods implemented, CSGT and IGAIM, for both HF and DFT methods. Douglas J. Fox Director of Technical Support help@gaussian.com ============================================================================== Pascal Hebant writes: Hi, I am interested with the answers you will get Regards Pascal ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** ============================================================================== Kenneth Ruud writes: Hi! I can recommend our program DALTON (http://www.uio.no/~kenneth/hersiraba.html), which will give you magnetizabilities as the SCF and MCSCF level using London atomic orbitals (GIAOs). The SCF results using basis sets of DZP quality gives you results within 2% of the Hartree-Fock limit, which is significantly better than IGLO (which uses completeness relations in their derivations). We are not planning to distribute it freely before 1.January 1997, but if you are interested, we can probably provide you with something. Apart from that I guess you have the CADPAC program (DFT magnetizabilities with conventional orbitals), the program provided by Bader through the Gaussian94 code (I haven't seen calculations with small basis sets, so I don't know exactly how good it performs), but there exist a theory with supposedly better basis set convergence version in the SYSPRO(?) (can't quite recall) by Lazzeretti and coworkers. There is also the so called gauge invariant approach by Geertsen. Bishop and Cybulski has also the possibility of calculating MP2 magnetizabilities using conventional orbitals. If you are interested in any (or all) of these methods, please let me know, and I will provide you with proper references. Best regards, Kenneth _______________________________________________________________________________ Kenneth Ruud, Ph.d.-student in Chemical Physics at the Department of Chemistry, University of Oslo, Norway. E-mail: kenneth@dalton.uio.no I don't know what the computer language of the year 2000 will look like, but I know it will be called FORTRAN. _______________________________________________________________________________ ============================================================================== [Comment from G.S.] I asked him for the references so that I could add them to the summary. Here they are: ============================================================================== Hi, Georg! I hope you don't mind BiBTeX style, as it is the easiest for me. References to our own work with GIAOs: AUTHOR = {K.Ruud and T.Helgaker and K.L.Bak and P.J{\o}rgensen and H.J.Aa.Jensen}, KEY = {Hartree-Fock limit magnetizabilities from London orbitals}, JOURNAL = {J.Chem.Phys.} , VOLUME = 99 , YEAR = 1993 , PAGES = 3847 } AUTHOR = {K.Ruud and T.Helgaker and K.L.Bak and P.J{\o}rgensen and J.Olsen}, KEY = {Accurate magnetizabilities of the isoelectronic series BeH$^{-}$, BH and CH$^{+}$. The MCSCF-GIAO approach}, JOURNAL = {Chem.Phys.} , VOLUME = 195 , YEAR = 1995 , PAGES = 157 } A nice application showing the strength of GIAOs is: AUTHOR = {K.Ruud and H.Skaane and T.Helgaker and K.L.Bak and P.J{\o}rgensen}, KEY = {Magnetizability of hydrocarbons}, JOURNAL = {J.Am.Chem.Soc.} , VOLUME = 116 , YEAR = 1994 , PAGES = 10135 } We are also soon (K.V.Mikkelsen, K.Ruud and T.Helgaker, Chem.Phys.Lett. 253, p.443 (1996) (May 10 volume)) presenting an application where GIAOs have been combined with the dielectric continuum model. Baders work: AUTHOR = {T.A.Keith and R.F.W.Bader}, KEY = {Calculation of magnetic response properties using a continous set of gauge transformations}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 210 , YEAR = 1993 , PAGES = 223 } Lazzerettis work: AUTHOR = {S.Coriani and P.Lazzaretti and M.Malagoli and R.Zanasi}, KEY = {On CHF calculations of second-order magnetic properties using the method of continuous transformations of origin of the current density}, JOURNAL = {Theor.Chim.Acta} , YEAR = 1994 , VOLUME = 89 , PAGES = 181 } AUTHOR = {P.Lazzaretti and M.Malagoli and R.Zanasi}, KEY = {Computational approach to molecular magnetic properties by continuous transformation of the origin of the current density}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 220 , YEAR = 1994 , PAGES = 299 } AUTHOR = {R.Zanasi and P.Lazzaretti and M.Malagoli and F.Piccinini}, KEY = {Molecular magnetic properties within continuous transformations of origin of the current density}, JOURNAL = {J.Chem.Phys.} , VOLUME = 102 , YEAR = 1995 , PAGES = 7150 } Geertsens work: AUTHOR = {J.Geertsen}, KEY = {Origin-independent polarization propagator calculations of magnetizabilities}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = {188}, YEAR = {1992}, PAGES = {326} } Handys work: AUTHOR = {S.M.Colwell and N.C.Handy}, KEY = {The determination of magnetisabilities using density functional theory}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 217 , YEAR = 1994 , PAGES = 271 } But also look at: AUTHOR = {A.M.Lee and N.C.Handy and S.M.Colwell}, KEY = {The density functional calculation of nuclear shielding constants using London atomic orbitals}, JOURNAL = {J.Chem.Phys.} , VOLUME = 103 , YEAR = 1995 , PAGES = 10095 } In addition there are several other references to applications, and to papers about choices of a common gauge origin. ============================================================================== Martin Kaupp writes: [a few lines deleted] As far as I know, the Oslo group (e.g. K. Ruud) uses SCF- and MCSCF-GIAO extensively for susceptibilities as well. The same holds, I think, for Oddershede et al. within the LORG and SOPPA approaches. Experience of Handy and coworkers with DFT (CDFT-GIAO) are discouraging (unlike what is known for chemical shieldings), probably as the susceptibility probes the long-range behavior of the V_xc functionals. The reference is: A.M.Lee,S.M.Colwell,N.C.Handy Chem.Phys.Lett.1994,229,225. Cf. their paper on CDFT for shieldings: J.Chem.Phys. 1995,103,10095. Gruss, Martin ------------------------------------------------------------------ | Dr. Martin Kaupp | | Max-Planck-Institut fuer Festkoerperforschung, | | Heisenbergstrasse 1, D-70569 Stuttgart, Germany, | | Tel.: country-code+711/689-1532 | | Fax.: country-code+711/689-1562 | | email: kaupp@vsibm1.mpi-stuttgart.mpg.de | | | | and Institut fuer Theoretische Chemie, Universitaet Stuttgart, | | Pfaffenwaldring 55, D-70569 Stuttgart, Germany | | Tel.: country-code+711/685-4399 | | Fax.: country-code+711/685-4442 | | http://www.theochem.uni-stuttgart.de/~kaupp/ | ------------------------------------------------------------------ ============================================================================== <<<<<<<< END OF 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 ============================================================================== From owner-chemistry@ccl.net Thu Apr 25 22:48:58 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id WAA04637; Thu, 25 Apr 1996 22:05:38 -0400 (EDT) Received: from emout10.mail.aol.com for Lewisarons@aol.com by bedrock.ccl.net (8.7.1/950822.1) id WAA26198; Thu, 25 Apr 1996 22:05:35 -0400 (EDT) From: Received: by emout10.mail.aol.com (8.6.12/8.6.12) id VAA25438; Thu, 25 Apr 1996 21:09:04 -0400 Date: Thu, 25 Apr 1996 21:09:04 -0400 Message-ID: <960425210904_382938006@emout10.mail.aol.com> To: internet.announcement.service@r1.f64.n8769.z303.fidonet.org Subject: Fantastic Free Offer I found on the net --------------------- Forwarded message: Subj: Fantastic Free Offer I found on the net Date: 96-04-25 18:48:53 EDT From: Lewisarons To: Lewisarons To: internet.announcement.service@r1.f64.n8769.z303.fidonet.org -----> NOTE: Please first read my note which appears below the "Request for more info Form." Then, to get more info, just fill out the "Request for More Info" form completely and *FAX* or *SMAIL* it back to the company. You will get a quick reply via email within 1 business day of receipt of the info request form below. IMPORTANT NOTICE FOR THOSE FAXING IN THEIR REPLY: Please make sure you return *only* the below form and *no part* of this message other than the actual form below. If you do not know how to cut and paste the below form onto a fresh clean blank page for faxing, then you may re-type the below form, as long as you copy it line for line *exactly.* This is necessary in order for them to be able to process the tremendous number of replies that they get daily. Your fax goes directly onto their 4.2 gigabyte computer hard drive, not paper, and all incoming fax calls are set-up to be *auto-terminated* and/or *auto-deleted* from the incoming queue of faxes to be read, if your fax: 1. has a cover page; 2. is more than one page 3. is sent more than one time 4. does not begin with the "cut here/begin" line from the below form 5. does not end with the "cut here/end" line from the below form. 6. has any handwritten info. on it (info must must be filled out *only* with your computer keyboard or typewriter keyboard). This last provision re: no handwriting on the form applies to requests sent in via smail also. ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ NOTE: Their fax line is open 24 hrs. per day / 7 days per week. However, if you have trouble getting through due to the high volume of overseas faxes coming in during the early morning and late night hours, please note that the best time to get through to their fax is Monday-Friday, 9 am - 5 pm EST (New York Time). If you have trouble getting through to their fax, or do not have a fax machine at work or at home, just drop the below form to them via smail (airmail or first class mail). ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ *------------cut here/begin-------------------------------------------* REQUEST FOR MORE INFO: please return *only* this section (with no cover page) via 1-page fax to: 718-967-1550 in the USA or via smail (first class mail or airmail) to: Magazine Club Inquiry Center Att. FREE Catalogue-by-email Dept. PO Box 990 Staten Island NY 10312-0990 Sorry, but incomplete forms *will not* be acknowledged. If you do not have an email address, or access to one, they will not be able to help you until you do have one. If you saw this message, then you should have one. :) ---> SORRY, BUT NO HANDWRITTEN FORMS WILL BE ACKNOWLEDGED. MUST BE TYPED-OUT ON YOUR COMPUTER OR TYPEWRITER. <--- Name: Internet email address: Smail home address: City-State-Zip: Country: Work Tel. #: Work Fax #: Home Tel. #: Home Fax #: How did you hear about us (name of person who referred you or the area of the internet that you saw us mentioned in): Referral by: Lewis Arons. 040896-l-ifo Name of USA mags you currently get on the newsstand or in the store: Name of USA mags you currently get on the newsstand or in the store: Name of USA mags you currently get on a subscription basis, through the mail: Name of USA mags you would like price quotes on when we call you: Catalogue format desired (list "1," "2," "3" or "4"): *------------cut here/end--------------------------------------------* Catalogue Format Options: 1. 19-Part email- can be read by EVERYONE (~525 K Total). 2. For more advanced computer users: attached text file ~525K - you must know how to download an attached text file and then be able to open it with your word processor. If in doubt, don't ask for this version. This isn't for internet *newbies.* Better to order option 1 and spend a few minutes pasting them into one whole text document with your word processor, than to waste hours trying to figure how to deal with this option. 3. For more advanced Macintosh computer users: compressed attached text file, created with a Stuffit(tm) self-extracting archive (.sea), ~133K. Can be decompressed by any Macintosh computer user; no special expansion software or knowledge of Stuffit (tm) needed. You just double-click on the file icon and it automatically expands (unstuffs). This is for more advanced mac computer users only, as you still have to know how to deal with an attached file. It will cut your download time by 75%. Expands out to the same ~525K file in option #2. See option #2 for more info on what you will need to be able to do. 4. For expert computer users: compressed attached text file, created with Stuffit(tm), ~114K. 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