From salzner@fen.bilkent.edu.tr Mon Oct 13 02:30:20 1997 Received: from fen.bilkent.edu.tr for salzner@fen.bilkent.edu.tr by www.ccl.net (8.8.3/950822.1) id BAA00663; Mon, 13 Oct 1997 01:49:55 -0400 (EDT) Received: from feryal.fen.bilkent.edu.tr by fen.bilkent.edu.tr (5.65c/1.4IDA) id AA19147; Mon, 13 Oct 1997 07:53:14 +0300 Received: by feryal.fen.bilkent.edu.tr (5.65c/1.4IDA) id AA13070; Mon, 13 Oct 1997 07:52:40 +0300 Date: Mon, 13 Oct 1997 07:52:40 +0300 (EET) From: Ulrike Salzner To: Georg Schreckenbach Cc: CCL Subject: Re: CCL:DFT MO energies In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Georg, I have testet DFT orbital energies for some small and medium sized organic systems with pi-bonds (acetylene oligomers, thiophene monomer through trimer, pyrrole and similar systems). There are significant differences between LSDA and hybrid methods. The paper will soon appear in the Journal of Computational Chemistry. To summarize: The IPs (negative HOMO energies) are closer to experiment with hybrid functionals than at LSDA. The P86 correlation functional seems to work better than the LYP correlation functional. All IPs with DFT are smaller than experimental values (about 0.5 - 1 eV) and smaller than at HF with the same basis set which are quite close to experiment. In my limited data set it looks like there is little depenedence of the quality of IP on the size of the system. The negative LUMO energies used as EAs are by far superior with all DFT methods than with HF. LSDA works slightly better than hybrid functionals. Again the P86 correlation functional works better than LYP. I obtained the "experimental EAs" using experimental IPs and excitation energies. So they have to be treated with some caution. It looks like the agreement improves as the systems get larger. But the data are more than insecure. According to this, DFT corrects for the main deficiency of HF theory and brings the LUMO down. I reasoned that this must have to do with the error in the Coulomb terms in HF which seems to be absent in DFT. I was pleased to see that Baerends et al. came to a similar conclusion in their feature article in J. Phys. Chem. The main error in DFT seems to be due to the IP and not to the EA. Taking the difference between the two, I got very nice excitation energies. These improve as the systems get larger. The agreement is pretty poor for monomers but with trimers of purrole and thiophene the excitation energies become good. I also tried what happens when the weight of the HF exchange is increased. I got the best HOMO-LUMO gaps with 30% HF exchange instead of 20%. Geometries were not changed by this. For ethylene I increased the HF exchange stepwise up to 100%. There is no convergence. With 100% HF exchange the gap is as bad as with HF but the orbital levels are shifted compared to those at HF. So all this fudging is empirical and can - at least for now - not be put on solid theoretical ground. As for my personel interest in the band gaps of conducting polymers this is good enough. Needless to say that I had major problems to publish this. It took 1 1/2 years and one reviewer said it was not interesting enough for rapid publication. But the first paper is in press now as mentioned above. There will be two more papers extending these findings to band gaps of polymers by extrapolation. These are submitted to J. Phys. Chem. and Synth. Met. Maybe in two years you can read them. By the way. You're right I am German. I keep writing in English so more people can read it. Cheers, Dr. Ulrike Salzner e-mail: salzner@fen.bilkent.edu.tr Tel.: (312) 2664000 ext.2122 Department of Chemistry Bilkent University 06533 Bilkent, Ankara Turkey On Fri, 10 Oct 1997, Georg Schreckenbach wrote: > Dear CCL readers, > > is anybody aware of papers that study DFT orbital energies? > More precisely, I would like to learn how those orbital energies > (Kohn-Sham eigenvalues) are different in hybrid methods like > B3LYP as compared to GGAs like BP86 or PW91, or also as > compared to the LDA. If there are systematic differences (which > I am sure is the case) then I would like to know how they can > be understood. > There was recently some discussion on the > list about the possible physical meaning of the Kohn-Sham > eigenvalues. While this is an interesting subject in itself, > it is, this time, *not* my question. > > Best regards, Georg > > P.S. I will summarize to the CCL as usual. > > -- > Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 > Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 > M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov > Laboratory, Los Alamos, New Mexico, 87545, USA > Internet: http://www.t12.lanl.gov/~schrecke/ > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: schrecke@t12.lanl.gov > -- Original Sender From: Address: schrecke@t12.lanl.gov > 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 grzesb@asp.biogeo.uw.edu.pl Mon Oct 13 09:30:23 1997 Received: from asp.biogeo.uw.edu.pl for grzesb@asp.biogeo.uw.edu.pl by www.ccl.net (8.8.3/950822.1) id JAA02270; Mon, 13 Oct 1997 09:13:16 -0400 (EDT) Received: by asp.biogeo.uw.edu.pl (5.61/1.34) id AA02653; Mon, 13 Oct 97 14:11:39 +0100 From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) Message-Id: <9710131311.AA02653@asp.biogeo.uw.edu.pl> Subject: xfs filesystem and g94 To: chemistry@www.ccl.net X-Mailer: ELM [version 2.4 PL22] Content-Type: text Dear CCL, Sorry for slighty off topic question, but it is concerned with runnig gaussian 94 on SGI machines having xfs filesystems ... This is not problem of Gaussian, but rather of SGI but maybe someone can help me. The proble is that new 64-bit xfs filesystems allows for writing files "with holes" - it take place when one opens file for direct access which will have known number of records. Then if one writes out first record and last record to the file, the system "thinks" like all file is filled. So if you make `ls -l ` or use system call 'stat' or 'fstat' or its 64-bit equivalents then one gets size of file e.g. 1Gb. But in fact it occupies 2 blocks on the disk. So if one makes `du -k -a file`, one gets e.q. 1kb instead of 1Gb. Until one does not (1) split files between disks or does not (2) perform e.g. MP2 calcs which involves MAXDISK keyword, it is not important. But in case (1) e.g. %rwf=/tmp/1.rwf,400Mb,/temp/2.rwf,-1 when I have local xfs filesystem with 400Mb free space and NFS (slow) /temp filesystem, g94 takes 50 Mb from /tmp and rest integrals (550Mb) puts on slow /temp instead of much better 400MB on /tmp and 200 MB on /temp. Of course if one checks `ls -l /tmp/1.rwf` it shows 400MB but in fact it has 50Mb. We had such curious situations that on a 3GB disk we had 3 files of 3Gb size each ( in fact each was smaller than 200Mb). Similar behaviour is in case (2) Does anyone has solution for that ? Thanks in advance G.Bakalarski From jmolmod@organik.uni-erlangen.de Mon Oct 13 10:30:29 1997 Received: from faui45.informatik.uni-erlangen.de for jmolmod@organik.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id KAA02616; Mon, 13 Oct 1997 10:00:36 -0400 (EDT) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by faui45.informatik.uni-erlangen.de (8.8.6/8.1.3-FAU) with ESMTP id QAA27624 for ; Mon, 13 Oct 1997 16:00:34 +0200 (MET DST) Received: (from jmolmod@localhost) by organik.uni-erlangen.de id QAA01846 (8.8.7/7.4f-FAU); for chemistry@www.ccl.net; Mon, 13 Oct 1997 16:00:28 +0200 (GMT-2:00) From: Journal of Molecular Modeling Message-Id: <199710131400.QAA01846@derioc1.organik.uni-erlangen.de> Subject: J.Mol.Model.: Review and Open Discussion To: chemistry@www.ccl.net Date: Mon, 13 Oct 1997 16:00:27 +0200 (MET) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit This message was cross-posted. The Journal of Molecular Modeling presents the new section Review and Open Dicussion Journal of Molecular Modeling Reviews are invited reviews of unlimited length on important modeling topics. The full text of J. Mol. Model. Reviews are freely available for three months after the publication date for email comments from other researchers and replies from the authors. This email discussion will then become part of the final published version of the review. In this way, we hope to encourage open and constructive discussion on subjects of current interest. Don't miss the first review: Virtual Reality in Chemistry written by Wolf-Dietrich Ihlenfeldt available now via WWW at: http://link.springer.de/link/service/journals/00894/tocs.htm and: http://www.ccc.uni-erlangen.de/info/JMOLMOD/review.htm and take part in the Open Discussion See you there! Tim Clark Henryette Roth (editor) (assistant editor) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^ Journal of Molecular Modeling ^ Tel: [+49](0)9131 / 85-2948 ^ ^ Editorial Office ^ ^ ^ Computer-Chemie-Centrum ^ [+49](0)9131 / 85-6567 ^ ^ Universitaet Erlangen-Nuernberg ^ ^ ^ Naegelsbachstrasse 25 ^ Fax: [+49](0)9131 / 85-6565 ^ ^ D-91052 Erlangen ^ ^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^ email: jmolmod@organik.uni-erlangen.de ^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ From schiffer@h1tw0036.hoechst.com Mon Oct 13 10:47:45 1997 Received: from www.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id JAA02580; Mon, 13 Oct 1997 09:54:56 -0400 (EDT) Received: by www.hoechst.com id PAA27456; Mon, 13 Oct 1997 15:54:44 +0200 Received: from unknown(134.81.76.36) by www id sma027441; Mon Oct 13 15:54:26 1997 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id PAA03794; Mon, 13 Oct 1997 15:52:16 +0200 Message-ID: <34422790.31DF@h1tw0036.hoechst.com> Date: Mon, 13 Oct 1997 15:52:16 +0200 From: "Dr. Heinz Schiffer" Organization: Hoechst Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry List Subject: transition state search Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi netters, 10 days ago a posted the following question to list : > Hi netters, > from the answers I got to my previous question concerning a program > to perform transition state searches I learned, that it was not very > precise. The original question was : > > I am looking for a free software package to perform transition > > state searches on molecular potential energy surfaces (computed > > on the fly !). > But I am really looking for such a program independent > of an ab initio or semi-empirical package. I.e. I am looking for > a stand-alone program which just reads energies, gradients, and > (hopefully not) hessians, computed by any semi-empirical, force-field, > or ab initio program, and then perform the search. And even better > would be, if such a program would have implemented several different > methods, like the one by Schlegel, Bofill, Quapp, Zerner, Baker, > Ruedenberg, Carter, and many, many others. If anyone know such a program > (for free), please mail me. I would greatly appreciate any help. Because some people ask for a summary, here it is. As expected, it seams that there is no such program on the market. --------------------------------------------- > From: > Gustavo de Miranda Seabra > Hi Dr. Heinz, > I would like to thank you for your help. It really helped me. > About your question, I think the GAMESS package has the feature > you´re looking for. It´s free, and you can find it at: > > GAMESS Home Page: > http://www.msg.ameslab.gov/GAMESS/GAMESS.html ----------------------------------------------------------------- > From: > Ioan SILAGHI-DUMITRESCU > Heinz, > Try Mopac6 from the ccl archive. Ioan ------------------------------------------------------------------ > From: > "Peter Hilfenhaus" > Dear Heinz, > > There are some MM packages around but these seem to work just for small organic > systems (often Diels Alder). > I tried the transition state search routine iin UFF2 (from A.K. Rappe, Colorado > State University; you might get it for free, but I am not sure) for oxidative > addition reactions at transition metal complexes and the results were just > poor. > Another possibility could be Frank Jensen (MM2 force field; JACS 1992, 114, > 1596). > > Now I am doing this business in Gaussian. Pretty expensive but it works. > > I would greatly appreciate if you could mail me a summary (I am still looking > for something faster), > > Ciao and Tschuessie, > > Peter ----------------------------------------------------------------------- > From: > "Stavrev, Krassimir" > Heinz: You may with to try the evaluation copy of HyperChem 5.02; it has > TS search in it - www.hyper.com has the directions to the download site. > > Regards, > Krassimir ----------------------------------------------------------------------- > From: > Frank Jensen > Heinz, > I doubt such a stand along package exist, or if it does, that > the authors wnat to give it away for free. > The Gamess-US program has some of the different TS methods you > mentioned included, and since the source code comes for free, you can > at least take a look at that. > Frank ------------------------------------------------------------------------ > From: > TOPPER ROBERT > Hi, > With respect to your CCL question, POLYRATE (by Don Truhlar > and his coworkers at Minnesota) should fill your bill. > > best, > robert topper ------------------------------------------------------------------------ > From: > noertema@theochem.tu-muenchen.de (Folke Noertemann) > Hello Heinz, > not that I could contribute something really helpful,but as you know I am > currently trying to write such a standalone package by myself (I can > spend now 1day/week in average to do this!) and thus I am interested to > find out if this kind of package already exists ... did you get any responses? > > Greetings from Munich, > Folke ------------------------------------------------------------------------ > From: > Kim Bolton > Dear Heinz, > > I am very interested in the responses that you get to this question. > We are also looking for the same code. > > Kim. kim@traj.chem.wayne.edu ------------------------------------------------------------------------ Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst Research & Technology Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main Schiffer@CRT.hoechst.com From zsu.zaporizhzhe.ua!noda@frya.zgik.zaporizhzhe.ua Mon Oct 13 13:30:23 1997 Received: from hyppo.gu.net for zsu.zaporizhzhe.ua!noda@frya.zgik.zaporizhzhe.ua by www.ccl.net (8.8.3/950822.1) id NAA03663; Mon, 13 Oct 1997 13:15:41 -0400 (EDT) Received: from frya.zgik.zaporizhzhe.ua (frya.zgik.zaporizhzhe.ua [193.124.62.254]) by hyppo.gu.net (8.8.7/8.8.7) with ESMTP id UAA23395 for ; Mon, 13 Oct 1997 20:15:11 +0300 Received: from k1.zsu.zaporizhzhe.ua by frya.zgik.zaporizhzhe.ua with SMTP id TAA11839; (8.8.7/vak+evp/1.8e) Mon, 13 Oct 1997 19:24:23 +0300 (EEST) Received: from pp200-nt-01 by k1.zsu.zaporizhzhe.ua with SMTP id TAA07735; (8.6.11/vak/1.8e) Mon, 13 Oct 1997 19:28:07 +0300 Date: Mon, 13 Oct 1997 19:28:07 +0300 Message-Id: <199710131628.TAA07735@k1.zsu.zaporizhzhe.ua> X-Sender: noda@win-serv.k1.zsu.zaporizhzhe.ua X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: "Eugene G. Noda" Subject: Absorption spectra from ZINDO/S Dear CCLers We try to calculate the UV-VIS absorption spectra of some orgnic compounds such as 5,12- and 5,11-naphthacenequinones by ZINDO/S semiempirical method. Geometry optimization of these molecules was obtained using the AM1 method (as in paper Chem.Phys.Lett. 250 (1996) 31-39). We use HYPERCHEM 4.5 program package. If you are interesded in detailed chemical formula of compounds that are actual for our applications we may send them to you separately. However the calculated values of exited level energy are incorrect. Moreover the results of energy calculations for simple molecules taken as an example (like benzene, naphthalene and others) are also incorrect. We find that in Semi-empirical Options Dialog Box (Setup Menu) for ZINDO/S method there are the Overlap Weighting Factors, which can be manually modified in the region 0-2. Default values of sigma-sigma parameter is 1,267 and pi-pi parameter is 0,64. So the questions is: 1. Whether we can change these parameters to calculate the correct absorption spectra and how the values of these parameters ought to be estimated? And in addition: 2. What are the best to your knowledge program packs (semi- or ab initio), which allow reasonable calculation of solid state optical properties (nonlinearity, propagation, etc.)? %----------------------------------------------------------------------- % Eugene G. Noda Head of Lab % Faculty of Mathematics Laboratory on Parallel Computations % Zaporizhia State University Tel.: +380-(61)-264-3656 % 66 Zhukovski Street Fax: +380-(61)-262-7161 % Zaporizhia, 330600 E-mail: noda@zsu.zaporizhzhe.ua % Ukraine %----------------------------------------------------------------------- From seabra@NPD.UFPE.BR Mon Oct 13 14:30:25 1997 Received: from NPD1.NPD.UFPE.BR for seabra@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id NAA03836; Mon, 13 Oct 1997 13:52:21 -0400 (EDT) Received: from danon (danon.dqf.ufpe.br) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with ESMTP id <01IORFWTIZBK001K9E@NPD.UFPE.BR> for chemistry@www.ccl.net; Mon, 13 Oct 1997 14:50:03 GMT-3 Date: Mon, 13 Oct 1997 15:00:07 -0300 From: Gustavo de Miranda Seabra Subject: Help on GAMESS To: Computational Chemistry Letters Message-id: <344261A7.CF23F2C8@npd.ufpe.br> MIME-version: 1.0 X-Mailer: Mozilla 4.0 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Priority: 3 (Normal) Hello all, I'm wondering if there is someone who can help me on GAMESS. I'm trying to run a test calculation on tetrahedral ZrF4, but when I enter with the geometry unique atoms, GAMESS gives me an octahedra! My question is simple: What's wrong? The input and the result I have is following below. I thank in advance any help you could give-me. INPUT: $CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE ECP=SBK $END $CONTRL EXETYP=CHECK $END $DATA -- Geometria de equilibrio do ZrF4 TD Zircon 40 0.0 0.0 0.0 SBK Fluor 9 0.0 0.0 2.15 N31 6 $END OUTPUT: INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ ZIRCON FLUOR FLUOR FLUOR FLUOR FLUOR FLUOR 1 ZIRCON 0.0000000 2.1500000 * 2.1500000 * 2.1500000 * 2.1500000 * 2.1500000 * 2.1500000 * 2 FLUOR 2.1500000 * 0.0000000 3.0405592 3.0405592 3.0405592 3.0405592 4.3000000 3 FLUOR 2.1500000 * 3.0405592 0.0000000 4.3000000 3.0405592 3.0405592 3.0405592 4 FLUOR 2.1500000 * 3.0405592 4.3000000 0.0000000 3.0405592 3.0405592 3.0405592 5 FLUOR 2.1500000 * 3.0405592 3.0405592 3.0405592 0.0000000 4.3000000 3.0405592 6 FLUOR 2.1500000 * 3.0405592 3.0405592 3.0405592 4.3000000 0.0000000 3.0405592 7 FLUOR 2.1500000 * 4.3000000 3.0405592 3.0405592 3.0405592 3.0405592 0.0000000 * ... LESS THAN 3.000 -- ----------------------------------------------------------------------------------- Gustavo de Miranda Seabra MSc Student in Chemistry E-Mail: seabra@npd.ufpe.br Universidade Federal de Pernambuco - Recife - Pernambuco - Brazil ----------------------------------------------------------------------------------- From mckelvey@kodakr.kodak.com Mon Oct 13 16:30:27 1997 Received: from kodakr.kodak.com for mckelvey@kodakr.kodak.com by www.ccl.net (8.8.3/950822.1) id PAA04310; Mon, 13 Oct 1997 15:36:25 -0400 (EDT) Received: from mail.rl.kodak.com by kodakr.kodak.com with SMTP id AA06203 (5.67b/IDA-1.5 for ); Mon, 13 Oct 1997 15:28:53 -0400 Received: from mozart.rl.kodak.com by mail.rl.kodak.com (8.8.3/1.1.10.5/17Jan97-0515PM) id PAA24878; Mon, 13 Oct 1997 15:43:16 -0400 (EDT) Received: from stomper (stomper.rl.kodak.com [150.220.76.39]) by mozart.rl.kodak.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id PAA05416 for ; Mon, 13 Oct 1997 15:31:36 -0400 Message-Id: <34418794.180F@kodak.com> Date: Mon, 13 Oct 1997 03:29:40 +0100 From: John McKelvey Reply-To: mckelvey@kodakr.kodak.com Organization: Eastman Kodak Company X-Mailer: Mozilla 3.0 (WinNT; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Correct address for ACS Abstract Forms Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit http://www.acs.org John -- ************************************ * John McKelvey * * Computational Science Laboratory * * Imaging Research and Development * * Building 83 * * Research Laboratories * * Eastman Kodak Company * * Rochester, NY 14650-2216 * * (V)716-477-3335 * * (F)716-722-2327 * * (E)McKelvey@Kodak.COM * ************************************ From satyam@indigo2.chem.pitt.edu Mon Oct 13 17:30:27 1997 Received: from indigo2.chem.pitt.edu for satyam@indigo2.chem.pitt.edu by www.ccl.net (8.8.3/950822.1) id RAA05081; Mon, 13 Oct 1997 17:15:05 -0400 (EDT) Received: by indigo2.chem.pitt.edu (920330.SGI/920502.SGI) for chemistry@www.ccl.net id AA06789; Mon, 13 Oct 97 17:10:44 -0400 Date: Mon, 13 Oct 1997 16:50:16 -0400 (EDT) From: satyam Subject: Re: CCL:Absorption spectra from ZINDO/S To: "Eugene G. Noda" Cc: chemistry@www.ccl.net In-Reply-To: <199710131628.TAA07735@k1.zsu.zaporizhzhe.ua> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Eugene, HyperChem or any other packages will give right results if one inputs the right parameters. Hence it is important that one reads the theoretical background behind all those boxes given in the softwares, in your case, Overlap Weighting Factors. ZINDO/S is INDO/S method developed by Zerner and coworkers. Zerner's review in Reviews in Computational Chemistry Vol. 2 (1991) pages 313 gives the value of pi-pi interaction as 0.585 as universal parameter. It points to all relevant literature. The value of 0.64 comes from calculations based upon metal complexes. (see papers of Tom Cundari, Zerner and Larsson). Please look at this reviews and references therein. Satyam _________________________________________________________________________ DNA: Insulator or Wire ? C&EN February 24, 1997 _________________________________________________________________________ Dr. Satyam Priyadarshy Research Assitant Professor Department of Chemistry University of Pittsburgh Pittsburgh, PA 15260 Phone: 412-624-8200 Extn 8589 Fax: 412-624-8589 Email: satyam@vms.cis.pitt.edu satyam+@pitt.edu ------------------------------------------------------------------------- On Mon, 13 Oct 1997, Eugene G. Noda wrote: > Dear CCLers > > We try to calculate the UV-VIS absorption spectra of some orgnic > compounds > such as 5,12- and 5,11-naphthacenequinones by ZINDO/S semiempirical method. > Geometry optimization of these molecules was obtained using the AM1 method (as > in paper Chem.Phys.Lett. 250 (1996) 31-39). We use HYPERCHEM 4.5 program > package. If you are interesded in detailed chemical formula of compounds > that are > actual for our applications we may send them to you separately. > However the calculated values of exited level energy are incorrect. > Moreover > the results of energy calculations for simple molecules taken as an example > (like > benzene, naphthalene and others) are also incorrect. We find that in > Semi-empirical > Options Dialog Box (Setup Menu) for ZINDO/S method there are the Overlap > Weighting Factors, which can be manually modified in the region 0-2. Default > values of sigma-sigma parameter is 1,267 and pi-pi parameter is 0,64. > > So the questions is: > > 1. Whether we can change these parameters to calculate the correct absorption > spectra and how the values of these parameters ought to be estimated? > > And in addition: > > 2. What are the best to your knowledge program packs (semi- or ab initio), > which allow > reasonable calculation of solid state optical properties (nonlinearity, > propagation, etc.)? > > %----------------------------------------------------------------------- > % Eugene G. Noda Head of Lab > % Faculty of Mathematics Laboratory on Parallel Computations > % Zaporizhia State University Tel.: +380-(61)-264-3656 > % 66 Zhukovski Street Fax: +380-(61)-262-7161 > % Zaporizhia, 330600 E-mail: noda@zsu.zaporizhzhe.ua > % Ukraine > %----------------------------------------------------------------------- > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: zsu.zaporizhzhe.ua!noda@frya.zgik.zaporizhzhe.ua > -- Original Sender From: Address: noda@zsu.zaporizhzhe.ua > 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. Satyam Priyadarshy 107D, Chevron, Department of Chemistry University of Pittsburgh, Pittsburgh, PA 15260, U.S.A Fon/Fax: +1-412-624-8200(Extn 1217or 8589) / 624-8552 email: satyam+@pitt.edu OR satyam@hathi.chem.pitt.edu -----------------------------------------------------