From chemistry-request@ccl.net Tue Jul 15 18:39:20 2003 Received: from father.chem.ubc.ca (chem.ubc.ca [137.82.7.19]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6FMdFjq016728 for ; Tue, 15 Jul 2003 18:39:20 -0400 Received: from localhost (sacooke@localhost) by father.chem.ubc.ca (8.12.8/8.12.8) with ESMTP id h6FMdZH5013346 for ; Tue, 15 Jul 2003 15:39:38 -0700 Date: Tue, 15 Jul 2003 15:39:35 -0700 (PDT) From: Stephen Cooke To: chemistry_at_ccl.net Subject: Altering Gaussian output. In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Everybody, I am preparing some density plots using Gaussian 98 which i then view using MOLDEN. The little molecule I am working on at the moment is PbS and I have the problem that whilst the calculation appears to run fine the format of the output is a little weird. As an example here is a "weird" bit: 1 2 3 4 5 (SG)--0 (SG)--0 (PI)--0 (PI)--0 (SG)--0 EIGENVALUES -- ***********-496.69320-477.99337-477.99337-477.99273 The leading asterisks presumeably come about because the output format is set to something like f9.5 or f10.5 and my Eigenvalues are larger than that. Unsurprisingly this causes the MOLDEN viewer a problem. Is there a simple way around this or do i have to alter the code? If the only option is the latter does anybody have any experience altering the code (if thats possible) when they are not the system administrator just a general user etc... I truly appreciate any help anybody can offer. Cheers, Steve Cooke UBC Vancouver, Canada From chemistry-request@ccl.net Tue Jul 15 08:12:46 2003 Received: from as1200.organik.uni-erlangen.de (as1200-1.organik.uni-erlangen.de [131.188.128.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6FCCijq001853 for ; Tue, 15 Jul 2003 08:12:45 -0400 Received: from mol-net.de (aragorn.chemie.uni-erlangen.de [131.188.127.230]) by as1200.organik.uni-erlangen.de (8.8.7/8.1.11-FAU) with ESMTP id OAA27491 for ; Tue, 15 Jul 2003 14:12:44 +0200 (MET DST) Message-ID: <3F13F071.60C858F:at:mol-net.de> Date: Tue, 15 Jul 2003 14:15:45 +0200 From: Info - Molecular Networks GmbH Reply-To: info:at:mol-net.de Organization: Molecular Networks GmbH X-Mailer: Mozilla 4.76 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry:at:ccl.net Subject: CLIFF - New Version of the File Format Converter Released Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit CLIFF 1.23 Announcement New Version of the File Format Converter ------------------------------------- Molecular Networks GmbH is pleased to announce version 1.23 of the file format converter CLIFF. The program supports more than 45 different chemical structure exchange file formats commonly used for chemical compounds (SMILES, SDF, MOL, MOL2, ...) and reactions (RXN, RDF). The most important improvements in the current version are: * Improved Charmm and Sybyl2 file format support * NEW: Support of Daylight's Thor Data Tree/Stigmata file format (read and write) * NEW: Support of Daylight's SMARTS file format (read and write) * NEW: Support of MDL's TGF file format (write only) * NEW: Support of MDL's ISIS Sketch file format (read only) for molecules and reactions (incl. atom mapping) The program provides a series of functionality, which goes beyond a simple conversion tool, such as * Generation of 2D coordinates by a state-of-the-art 2D structure layout module of the CACTVS system * Removal of counterions in salts * Enrichment of datasets with additional information * NEW: Generation of all tautomeric forms or a unique tautomeric form of the input structures for standardization purposes CLIFF can be applied to * Interfacing a variety of chemical information and data processing systems * Maintenance and standardization of compound and reaction databases * Preprocessing of datasets by adding missing data or converting to file formats required by other programs As it was designed to handle large datasets of hundreds of thousands of chemical structures the program is available as a command line program. CLIFF is available for x86 Linux, SGI IRIX, Sun Solaris, or Windows NT/2000/XP. For further information please visit our website http://www.mol-net.de/ or contact us by e-mail info:at:mol-net.de -- Molecular Networks GmbH Dr. Oliver Sacher Ndgelsbachstr. 25 91052 Erlangen, Germany Tel.: +49-9131-815668 Fax: +49-9131-815669 Email: sacher:at:mol-net.de Web: http://www.mol-net.de From chemistry-request@ccl.net Tue Jul 15 04:09:43 2003 Received: from vimg1.rdg.ac.uk (vimg1.rdg.ac.uk [134.225.1.81]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6F89gjq027226 for ; Tue, 15 Jul 2003 04:09:43 -0400 Received: from vimp2.rdg.ac.uk ([134.225.16.91]) by vimg1 (Exim: gateway) with esmtp id 19cKsY-0004iy-00 for CHEMISTRY:at:ccl.net; Tue, 15 Jul 2003 09:09:42 +0100 Received: from vimh1.rdg.ac.uk ([134.225.16.83]) by vimp2.rdg.ac.uk (Exim: virusscanner) with esmtp id 19cKsN-0000PQ-00 for CHEMISTRY:at:ccl.net; Tue, 15 Jul 2003 09:09:31 +0100 Received: from scpc146.rdg.ac.uk ([134.225.169.246] helo=scpc146) by vimh1.rdg.ac.uk (Exim: host) with smtp id 19cKsN-00007u-00 for CHEMISTRY:at:ccl.net; Tue, 15 Jul 2003 09:09:31 +0100 Message-ID: <001701c34aa8$e99ff000$f6a9e186@scpc146> From: "Tris Youngs" To: Subject: CCL: Gaussian03 pseudopotential 'instability' Date: Tue, 15 Jul 2003 09:12:57 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0014_01C34AB1.4838E1A0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 X-Scanner: exiscan *19cKsN-0000PQ-00*c/mf7KGYju2* (The University of Reading) This is a multi-part message in MIME format. ------=_NextPart_000_0014_01C34AB1.4838E1A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi all. My calculations involve non-standard basis-sets and ECP's (from the CRENBL set) for La and Ac. While both pseudos worked fine in G98, G03 seems to dislike the Ac potential, failing as the initial guess is being made (l401). The output = is: Spurious integrated density or basis function: (...varies from calc to calc...) Inaccurate quadrature in CalDSu. Error termination via Lnk1e........ I have tried various Guess methods (INDO, Huckel e.t.c.) but all crash at the same place (with different wording of the error). Even the old = G98 Guess methods INDO and OldHuckel fail, although the latter proceeds past the guess stage, but reports a warning that the Fock matrix is not symmetric (it then crashes later on). Have the density integration criteria been tweaked in G03 such that the Ac basis set is no longer 'acceptable'? I don't think this can be the = case, because a calculation of a single Ac atom works without problem. Although they work fine in G98, I need some features of G03! Can anybody suggest a solution? Regards, Tris Youngs. scr00tgy:at:reading.ac.uk Department of Chemistry University of Reading UK ------=_NextPart_000_0014_01C34AB1.4838E1A0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi all.
 
My calculations involve non-standard = basis-sets and ECP's (from the
CRENBL set) for La and Ac.
 
While both pseudos worked fine in=20 G98, G03 seems to dislike the = Ac
potential, failing as the initial guess = is being=20 made (l401). The output = is:
 
<snip>
Spurious integrated density or basis=20 function:
(...varies from calc to = calc...)
Inaccurate quadrature in = CalDSu.
Error termination via = Lnk1e........
<snip>
 
I have tried various Guess methods = (INDO, Huckel=20 e.t.c.) but all crash
at the same place (with different = wording of the=20 error). Even the old G98
Guess methods INDO and OldHuckel fail, = although the=20 latter proceeds
past the guess stage, but reports a = warning that=20 the Fock matrix is not
symmetric (it then crashes later = on).
 
Have the density integration criteria = been tweaked=20 in G03 such that the
Ac basis set is no longer 'acceptable'? = I don't=20 think this can be the case,
because a calculation of a single Ac = atom works=20 without problem.
 
Although they work fine in G98, I need = some=20 features of G03!
 
Can anybody suggest a = solution?
 
Regards,
Tris Youngs.
scr00tgy:at:reading.ac.uk<= /DIV>
 
Department of Chemistry
University of Reading
UK
------=_NextPart_000_0014_01C34AB1.4838E1A0-- From chemistry-request@ccl.net Tue Jul 15 10:23:40 2003 Received: from web10410.mail.yahoo.com (web10410.mail.yahoo.com [216.136.128.123]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h6FENdjq005660 for ; Tue, 15 Jul 2003 10:23:39 -0400 Message-ID: <20030715142338.45535.qmail:at:web10410.mail.yahoo.com> Received: from [40.0.40.10] by web10410.mail.yahoo.com via HTTP; Tue, 15 Jul 2003 07:23:38 PDT Date: Tue, 15 Jul 2003 07:23:38 -0700 (PDT) From: Guosheng Wu Subject: Re: CCL:J.PHYS.CHEM. and J.CHEM.PHYS. To: "Shobe, Dave" , "'Jiro Ueda'" , chemistry:at:ccl.net In-Reply-To: <5CF08BBFE6DE97478C1E76E654CAF90801BC0D2E:at:lvlxch02.ntdomain.americas.sc-world.com> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii I do not see where is the position of "chemical reaction", which should be the central topic when anyone talks about "chemistry". So you may want to add it in both JPC and JCP explicitly, although one may be able to see it from "kinetics" or "dynamics", but not necessarily. My personal point of view: JPC is more on chemical concepts, especially on molecular structure & reactivity, while JCP is more on mathematical approaches, analytical or numerical. And Physics is everywhere. Cheers. Guosheng Wu --- "Shobe, Dave" wrote: > (1) Which type of paper does J.Phys.Chem. like ? > > (2) Which type of paper does J.Chem.Phys. like ? > > Probably the best way to answer questions like these is to browse recent > issues of the journals and see whether papers similar to yours have been > published there. You can also read the "about this journal" pages on the > journal web site. These are typically not displayed prominently on the > journal home page, so here are the descriptions for the journals in > question: > > JPC:A publishes studies on molecules (dynamics, spectroscopy, gaseous > clusters, molecular beams, kinetics, atmospheric and environmental physical > chemistry, molecular structure, bonding, quantum chemistry, and general > theory). > > JPC:B publishes studies on materials (nanostructures, micelles, > macro-molecules, statistical mechanics and thermodynamics of condensed > matter, biophysical chemistry, and general physical chemistry), as well as > studies on the structure and properties of surfaces and interfaces. > > The purpose of The Journal of Chemical Physics > (JCP) is to bridge a gap between journals of physics and journals of > chemistry by publishing quantitative research based on physical principles > and techniques, as applied to "chemical" systems. Just as the fields of > chemistry and physics have expanded, so have chemical physics subject areas, > which include polymers, materials, surfaces/interfaces, and biological > macromolecules, along with the traditional small molecule and condensed > phase systems. Just as the Journal must expand into new areas, some areas > once covered by the Journal will no longer be appropriate. The criteria for > whether a subject is appropriate for JCP are whether there exists a > significant number of readers that are active in the field and whether these > readers are most likely to find the manuscript if it is published in JCP. If > the bulk of the literature in a field is published in other journals with > only an occasional article in JCP, the subject is not appropriate for the > Journal even if at one time the literature on that subject appeared > primarily in JCP. > > (3) If one hesite to submit for JPC or JCP, which factor should be conidered > ? > > Then you should publish in Physical Chemistry Chemical Physics. ;-) > > --David Shobe > Sud-Chemie Inc. > phone (502) 634-7409 > fax (502) 634-7724 > email dshobe "at" sud-chemieinc.com > > Don't bother flaming me: I'm behind a firewall. > > > > -----Original Message----- > From: Jiro Ueda [mailto:tatokirai:at:mx35.tiki.ne.jp] > Sent: Saturday, July 12, 2003 10:49 PM > To: chemistry:at:ccl.net > Subject: CCL:J.PHYS.CHEM. and J.CHEM.PHYS. > > > Hi All, > > I am sorry for my question. I would like to ask you about submitting for > J.Phys.Chem. and J.Chem.Phys. in Computational Chemistry. > > (1) Which type of paper does J.Phys.Chem. like ? > (2) Which type of paper does J.Chem.Phys. like ? > (3) If one hesite to submit for JPC or JCP, which factor should be conidered > ? > > Thanks, > Jiro Ueda > > __________________________________ Do you Yahoo!? SBC Yahoo! DSL - Now only $29.95 per month! http://sbc.yahoo.com From chemistry-request@ccl.net Tue Jul 15 11:14:10 2003 Received: from dove2.cf.ac.uk (dove2.cf.ac.uk [131.251.1.170]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6FFEAjq007125 for ; Tue, 15 Jul 2003 11:14:10 -0400 Received: from thor.cf.ac.uk ([131.251.0.1]) by dove2.cf.ac.uk with esmtp (Exim 4.05) id 19cRVJ-0006Y9-00 for chemistry|at|ccl.net; Tue, 15 Jul 2003 16:14:09 +0100 Received: from localhost (sacjap@localhost) by thor.cf.ac.uk (8.8.8/8.6.12) with ESMTP id QAA05251 for ; Tue, 15 Jul 2003 16:14:09 +0100 (BST) Date: Tue, 15 Jul 2003 16:14:08 +0100 (BST) From: Jamie Platts X-X-Sender: sacjap@thor To: chemistry|at|ccl.net Subject: G03 & AMBER - Summary Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi All - last week I posted a question, and now summarise the answers I received. My sincere thanks to all who replied. Cheers, Jamie. **Original question** Hi there - I'm having trouble getting an ONIOM job on a platinum complex to run in Gaussian03. Despite requesting AMBER for the outer region and LanL2DZ for the metal core, the job crashes because there is no VSTO-3G basis set for Pt (G98 just printed a warning and carried on). Does anyone know of a way to avoid this? More fundamentally, why does an AMBER calculation require an STO-3G basis anyway? ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Standard basis: VSTO-3G* (5D, 7F) IA out of range in STO. Error termination via Lnk1e in /usr/local/testsoft/g03/l301.exe **From ferre|at|unisi.it Tue Jul 15 16:02:38 2003 >> This works if you realise that 3-21G is not defined for 3rd row TM's. >> So swapping 3/5=2 for 3/5=6 (LanL2DZ) seems ok. Jamie Actually, even for MM calculations, gaussian has to pass through the link 301 where basis functions are attributed (it initializes other things ...) Anyway, these basis functions for MM have no sense and are not used in the following of the calculation. What you have to do is to use a non standard route: 1) Save the route that comes at the beginning of the output file. This is the thing that lists all iop, should begin with: 1/30=1,38=1,52=2,56=1/1; .... 2) In a new input file, write: # NONSTD Copy all the previous route 3) Replace every occurence of 3/5=2 .../1; with 3/5=5 .../1; where ... represents all other iops. Actually this replace the default V-STO3G with 3-21G (for which Pt is defined) thus the calculation should go on. **From gaussian.com!csd|at|gaussian.com Tue Jul 15 16:10:48 2003 Unfortunately we fixed that hole. In G98 it might have been possible to trick it into taking a basis set at this point but in G03 it knows that it has a built-in basis for mechanics and skips looking for basis sets on these calculations. **From tapaskar|at|cc.usu.ed Tue Jul 15 16:02:24 2003 Hi, I got the same problem with Os. Gaussian people informed me that it will be taken care in the revised version. You may try with IOP(3/12=1)option. Tapas **From yubofan|at|mail.chem.tamu.edu Tue Jul 15 16:02:27 2003 You'd better change AMBER into UFF because AMBER cannot handle Pt. Good luck. **From m.a.zwijnenburg|at|tnw.tudelft.nl Tue Jul 15 16:02:31 2003 It's quite some time since I worked with Oniom but as far as I remember lower level calculations are performed for both the outer region and the whole cluster (thus including the region you want to treat at high level). As far as I know this is needed for the substraction scheme that ONIOM actually is. The lower level method should thus, I guess, also be able to describe the centre region and this might be a problem with Pt and Amber. To be sure, check the original paper. ---------------------------------------------------------- Jamie Platts Dept. of Chemistry Phone: +44 (0) 2920 874950 Cardiff University Email: platts|at|cf.ac.uk P.O. Box 912 FAX: +44 (0) 2920 874030 Cardiff CF10 3TB www.cf.ac.uk/chemy From chemistry-request@ccl.net Tue Jul 15 14:03:04 2003 Received: from mailb.dlut.edu.cn (mailb.dlut.edu.cn [210.83.210.3]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6FI33jq010982 for ; Tue, 15 Jul 2003 14:03:04 -0400 Received: by mailb.dlut.edu.cn (Postfix, from userid 1001) id D01CF16A1CD; Wed, 16 Jul 2003 02:03:00 +0800 (CST) Received: from david (unknown [202.118.108.67]) by mailb.dlut.edu.cn (Postfix) with ESMTP id A967F16A1AB for ; Wed, 16 Jul 2003 02:02:59 +0800 (CST) From: "=?GB2312?Q?=C3=CF=B3=A4=B9=A6?=" Reply-To: dut_liuxin:at:fescomail.net To: "chemistry:at:ccl.net" Subject: g98 compilation problems again X-mailer: Foxmail 4.2 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Date: Wed, 16 Jul 2003 2:5:24 +0800 Message-Id: <20030715180259.A967F16A1AB:at:mailb.dlut.edu.cn> X-Spam-Status: No, hits=0.6 required=5.0 tests=INVALID_DATE version=2.55 X-Spam-Level: X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi! Everyone! After added libblas.a which I compiled on this machine, I tried to recompile my g98 according to the instruction on USER REFERENCE, I still found the following errors: 07/15/03 20:24:48 T = 0.020/0.030 sec. 0 error(s) Maximum. Severity: 0 1501-510 Compilation successful for file ml109.f. rm -f ml109.f xlf -q64 -qintsize=8 -qrealsize=8 -qextname -qarch=auto -qtune=auto -qp hsinfo -qcharlen=32760 -NQ70000 -NT240000 -ND15000 -c ld: 0711-317 ERROR: Undefined symbol: .dspmv ld: 0711-317 ERROR: Undefined symbol: .dgemm ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain more information. make: 1254-004 The error code from the last command is 8. I wonder if ESSLLIB shipped from IBM can solve this problem. Sincerely yours From chemistry-request@ccl.net Mon Jul 14 23:04:17 2003 Received: from maila.dlut.edu.cn (maila.dlut.edu.cn [210.83.210.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6F34Fjq017684 for ; Mon, 14 Jul 2003 23:04:16 -0400 Received: by maila.dlut.edu.cn (Postfix, from userid 1001) id E20F615A11C; Tue, 15 Jul 2003 11:04:04 +0800 (CST) Received: from david (unknown [202.118.108.67]) by maila.dlut.edu.cn (Postfix) with ESMTP id B730D159762 for ; Tue, 15 Jul 2003 11:04:03 +0800 (CST) From: "=?GB2312?Q?=C3=CF=B3=A4=B9=A6?=" Reply-To: dut_liuxin-.at.-fescomail.net To: "chemistry-.at.-ccl.net" Subject: g98 compilation problems X-mailer: Foxmail 4.2 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Date: Tue, 15 Jul 2003 11:6:28 +0800 Message-Id: <20030715030403.B730D159762-.at.-maila.dlut.edu.cn> X-Spam-Status: No, hits=1.0 required=5.0 tests=DATE_IN_PAST_06_12,INVALID_DATE version=2.55 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi! Everyone! When I tried to recompile my g98 according to the instruction on USER REFERENCE, I found the following errors: 07/09/03 20:24:48 T = 0.020/0.030 sec. 0 error(s) Maximum. Severity: 0 1501-510 Compilation successful for file ml109.f. rm -f ml109.f xlf -q64 -qintsize=8 -qrealsize=8 -qextname -qarch=auto -qtune=auto -qp hsinfo -qcharlen=32760 -NQ70000 -NT240000 -ND15000 -c ld: 0711-317 ERROR: Undefined symbol: .dspmv ld: 0711-317 ERROR: Undefined symbol: .dgemm ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain more information. make: 1254-004 The error code from the last command is 8. Then I tried to compile every .exe file, and found that if the .exe file calls the above 2 modules, the above errors will comes. I checked the bldg98.log and found that these 2 modules are from rs6kdum.F and they were successfully compiled, though the name of modules are: dspmv_ dgemm_ not as mentioned in the errors: dspmv dgemm I wonder why these happens, and how i can compile gaussian98 successfully. If you have met such problems, please tell me the detailed procedure to solve this problem. Sincerely yours From chemistry-request@ccl.net Tue Jul 15 03:21:56 2003 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6F7Ltjq025241 for ; Tue, 15 Jul 2003 03:21:56 -0400 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.9/8.12.6) with ESMTP id h6F7Lsk3020275; Tue, 15 Jul 2003 10:21:54 +0300 (EEST) (envelope-from tamulis{at}mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.9/8.12.6/Submit) with ESMTP id h6F7LsJ8020272; Tue, 15 Jul 2003 10:21:54 +0300 (EEST) Date: Tue, 15 Jul 2003 10:21:54 +0300 (EEST) From: Arvydas Tamulis To: chemistry{at}ccl.net cc: Jelena Tamuliene Subject: Neutral radical molecules Message-ID: <20030715100720.P20076-100000{at}mserv.itpa.lt> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Would you please to say the name and literature references of my constructed neutral radical molecule given bellow, where the unpaired spin should be well protected enviromentaly by three chains: . CH3-(CH2)n-C-(CH2)n-CH3 | (CH2)n-CH3 Maybe you know the similar alternative stable neutral radical molecules? Actually I am looking for stable neutral radical molecules with small HFS, i.e. constructed only from C, H (D) and O atoms. Best regards, Arvydas Tamulis From chemistry-request@ccl.net Tue Jul 15 14:45:16 2003 Received: from hermes1.umh.ac.be (hermes.umh.ac.be [193.190.193.76]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6FIjFjq011734 for ; Tue, 15 Jul 2003 14:45:15 -0400 Received: from europe.umh.ac.be (europe.umh.ac.be [193.190.132.12]) by hermes1.umh.ac.be (8.12.9/8.12.9) with ESMTP id h6FIiE681114154 for ; Tue, 15 Jul 2003 20:44:14 +0200 Received: by europe.umh.ac.be with Internet Mail Service (5.5.2653.19) id <39H41H8D>; Tue, 15 Jul 2003 20:35:17 +0200 Message-ID: From: Igor Avilov To: chemistry(at)ccl.net Subject: Symmetry and excited states Date: Tue, 15 Jul 2003 20:35:17 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" X-Scanned-By: MIMEDefang 2.1 (www dot roaringpenguin dot com slash mimedefang) Dear CCL-ers, Recently I encountered the following problem. When calculating (by Gaussian 98) excited states of a molecule optimized with imposed D2d symmetry constrain I got the strange features of the calculated excited states. Namely, I got different calculated energies and (sometimes) quite different oscillator strength for degenerate transitions. Nevertheless, Gaussian denotes excited states being degenerate and having E-symmetry. Can anybody explain me why is it so? Best regards, Igor.