From chemistry-request@ccl.net Mon Jun 13 02:58:37 2005 Received: from fletxa.iqs.es (fletxa.iqs.es [193.145.86.7]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5D6wWcv023389 for ; Mon, 13 Jun 2005 02:58:33 -0400 Received: from scorreu.IQS.LOCAL (v10iqs25.iqs.url.es [192.168.10.230]) by fletxa.iqs.es (8.9.3/8.9.3) with ESMTP id IAA15287 for ; Mon, 13 Jun 2005 08:11:11 +0200 X-MimeOLE: Produced By Microsoft Exchange V6.5.6944.0 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C56FDE.B843FC0C" Subject: RE: absorbance spectra or colored compound prediction Date: Mon, 13 Jun 2005 08:07:34 +0200 Message-ID: <87328C31E07B9240A019D32F4D4E32865FB196!at!scorreu.IQS.LOCAL> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: absorbance spectra or colored compound prediction Thread-Index: AcVvLVS3EhTAplfjR2SNsK+E/pZfYwAsNxIp From: "Rey Puiggros Oscar" To: , X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO,HTML_40_50, HTML_MESSAGE autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net This is a multi-part message in MIME format. ------_=_NextPart_001_01C56FDE.B843FC0C Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi Fred, =20 depending on the size of your system my choice would be Time Dependent = Density Functional Methods or ZINDO/S. The first one is quite accurate = but it is more expensive, while ZINDO/S is semi-empirical and faster but = with lower accuracy. =20 Hope it helps, =20 Oscar ________________________________ De: Computational Chemistry List en nombre de Fr=E9d=E9ric Ooms Enviado el: dom 12/06/2005 11:01 Para: chemistry!at!ccl.net Asunto: CCL:absorbance spectra or colored compound prediction Dear colleagues, I am looking for a method to predict colored compounds or their = absorbance spectra in UV-vis. Thanks for your suggestions Fred -=3D This is automatically added to each message by the mailing script = =3D- To send e-mail to subscribers of CCL put the string CCL: on your = Subject: line and send your message to: CHEMISTRY!at!ccl.net Send your subscription/unsubscription requests to: = CHEMISTRY-REQUEST!at!ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ ------_=_NextPart_001_01C56FDE.B843FC0C Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable =0A= =0A= =0A= =0A= =0A= =0A= CCL:absorbance spectra or colored compound prediction=0A= =0A= =0A=
=0A=
Hi = Fred,
=0A=
 
=0A=
depending on the size of your = system my =0A= choice would be Time Dependent Density Functional Methods or ZINDO/S. = The first =0A= one is quite accurate but it is more expensive, while ZINDO/S is = semi-empirical =0A= and faster but with lower accuracy.
=0A=
 
=0A=
Hope it helps,
=0A=
 
=0A=
Oscar
=0A=

=0A=
=0A= De: Computational Chemistry List en = nombre de =0A= Fr=E9d=E9ric Ooms
Enviado el: dom 12/06/2005 = 11:01
Para: =0A= chemistry!at!ccl.net
Asunto: CCL:absorbance spectra or colored = compound =0A= prediction

=0A=
=0A=

Dear colleagues,
I am looking for a method to = predict colored =0A= compounds or their absorbance spectra in UV-vis.
Thanks for your =0A= suggestions
Fred



-=3D This is automatically added to = each =0A= message by the mailing script =3D-
To send e-mail to subscribers of = CCL put the =0A= string CCL: on your Subject: line
and send your message to:  =0A= CHEMISTRY!at!ccl.net

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use the = Web =0A= based form from CCL Home =0A= Page
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=0A= =0A= =0A= ------_=_NextPart_001_01C56FDE.B843FC0C-- From chemistry-request@ccl.net Sun Jun 12 18:49:27 2005 Received: from avas4.olemiss.edu (avas4.olemiss.edu [130.74.120.14]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5CMnMMc009179 for ; Sun, 12 Jun 2005 18:49:22 -0400 Received: from olemiss.edu (webmail.olemiss.edu [130.74.120.12] (may be forged)) by avas4.olemiss.edu (8.12.11/8.12.11) with ESMTP id j5CMBWLL005682 for ; Sun, 12 Jun 2005 17:11:32 -0500 (envelope-from rjd!at!olemiss.edu) Sender: rjd!at!olemiss.edu From: "rjd" To: chemistry!at!ccl.net Subject: CCL: Reflection about the list X-Mailer: Quality Web Email v3.1m, http://netwinsite.com/refw.htm X-Originating-IP: 216.119.183.86 Date: Sun, 12 Jun 2005 17:11:32 -0500 Message-id: <42acb314.102.27e1.580605532!at!olemiss.edu> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-PMX-Version: 4.7.1.128075, Antispam-Engine: 2.0.3.2, Antispam-Data: 2005.6.12.27 X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear CCL subscribers, Jan Labonowski's recent reply on the organization of replies to the list to my mind did not quite give a satisfactory explanation of why the list was set up as it was. If I may speak for him, the way it was supposed to work (and those of us who have been subscribers since before the list was begun know this) is: a. Someone asks a question b. Other subscribers send replies to the asker c. The asker sends a summary of answers/discussion to the list That way, all that subscribers would receive in their email > from CCL would be the questions AND the replies. Moreover the replies would be carefully prepared summaries which in principle would be _really_ helpful (e.g., 'I tried 7 suggested solutions and the third one was the best'). As it says on http://www.ccl.net/chemistry/aboutccl/instructions/index.shtml , "if you ask a question, you should send a summary of the responses to the list, thus allowing others to learn along with you." One fundamental weakness of this plan is that, as others have pointed out in this thread, before the summary is posted one did not know if the question had already been addressed in a manner similar to how you were thinking of addressing it. But as it turned out, the major trouble with the previous setup was that people rarely posted the summaries. Thus the list became a list of questions rather than Q&A. So, don't think that Jan was so foolish as to set up a list for questions only...it just evolved that way because subscribers did not follow the rules of posting answers. As for the new instructions to post all replies to the list directly, it is a good idea except that it increases the traffic. As others have said, this will encourage those who have not already done so to set up their own filters of CCL mail. And by the way, I don't think Jan has yet released us > from the responsibility to post a summary! Best regards, Robert Professor Robert J. Doerksen University of Mississippi Department of Medicinal Chemistry 421 Faser Hall University, MS 38677 Office: 662-915-5880 Fax: 662-915-5638 Lab: 662-915-1853 E-mail: rjd!at!olemiss.edu http://www.olemiss.edu/depts/pharmacy/medicinal_chemistry/doerksen.html From chemistry-request@ccl.net Mon Jun 13 10:38:08 2005 Received: from mail1.mayo.edu (mail1.mayo.edu [129.176.212.12]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DEc2PR020029 for ; Mon, 13 Jun 2005 10:38:02 -0400 Received: from mhro1.mayo.edu (129.176.212.21) by mail1.mayo.edu with ESMTP; 13 Jun 2005 08:04:32 -0500 X-BrightmailFiltered: true X-Brightmail-Tracker: AAAAAA== Received: from fermat.mayo.edu (fermat.mayo.edu [129.176.212.7]) by mhro1.mayo.edu with ESMTP for chemistry (a) ccl.net; Mon, 13 Jun 2005 08:04:28 -0500 Received: from [172.22.209.69] (bigdawg.mayo.edu [172.22.209.69]) by fermat.mayo.edu (8.8.8+Sun/8.8.8) with ESMTP id IAA11984 for ; Mon, 13 Jun 2005 08:04:26 -0500 (CDT) Mime-Version: 1.0 (Apple Message framework v622) In-Reply-To: <20050612120413.12768.qmail (a) web15110.mail.cnb.yahoo.com> References: <20050612120413.12768.qmail (a) web15110.mail.cnb.yahoo.com> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Message-Id: <95fe560c9a7491fd9226b0a91ed12120 (a) mayo.edu> Content-Transfer-Encoding: 7bit From: Jason Thompson Subject: Re: CCL:formchk erro Date: Mon, 13 Jun 2005 08:06:38 -0500 To: chemistry (a) ccl.net X-Mailer: Apple Mail (2.622) X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net I believe you need to use the GAUSS_MEMDEF environment variable, which allows you to set the memory (in words) available for G03 utilities (these utilities use 6 MW by default). For example: setenv GAUSS_MEMDEF 1900000 for tcsh GAUSS_MEMDEF=1900000;export GAUSS_MEMDEF for bash, etc. See: http://www.gaussian.com/g_ur/m_utils.htm near the bottom. On Jun 12, 2005, at 7:04 AM, renyanliang wrote: > Dear everybody > > when I used the formchk to convert the file (gauss > 03 C02 for sgi), I found one erro as following: > Read checkpoint file 1prc-pbh-uff-zindo-pop.chk > Write formatted file 1prc-pbh-uff-zindo-pop.fchk > Out-of-memory error in routine FChkPn-MO (IEnd= > 19876291 MxCore= 6291456) > Use %mem=19MW to provide the minimum amount of memory > required to > complete this step. > Error termination via Lnk1e at Fri Jun 10 07:34:06 > 2005. > Segmentation fault > hope u can give me some advice. > > > > ___________________________________________________________ > QE;"Cb7QGSJOd#-VP9z5ZR;>xN^@,;xSJ<~I'HE3,4sSJOd > http://cn.mail.yahoo.com/?id=77071 > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line > and send your message to: CHEMISTRY (a) ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST (a) ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your is mail bouncing from ccl.net domain due to spam filters, > please > use the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+ > > > > Jason D. Thompson Molecular Pharmacology and Experimental Therapeutics Mayo Clinic Guggenheim 6-93 200 First Street SW Rochester, MN 55905 (507)-284-1758 From chemistry-request@ccl.net Mon Jun 13 06:24:38 2005 Received: from wproxy.gmail.com (wproxy.gmail.com [64.233.184.204]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DAOapn001526 for ; Mon, 13 Jun 2005 06:24:36 -0400 Received: by wproxy.gmail.com with SMTP id 71so2056996wra for ; Mon, 13 Jun 2005 03:24:35 -0700 (PDT) DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:reply-to:to:subject:mime-version:content-type:content-transfer-encoding:content-disposition; b=ODgGcGmQQn9tApDXCwrIhPDakkjW21zN5V9AxrHAl9PfctIJJL1pbDXD0os0pdpV9LzZr3h6YkA+FgK76KSYq1HsRFiRG5AqQbZs2jhIxitsDwfGIY96jo2wjGomCq7EiyQQwTDdhW+XnTs6nC7eBIbFOugmb76p2NiM+qkklYc= Received: by 10.54.116.2 with SMTP id o2mr2423495wrc; Mon, 13 Jun 2005 02:24:35 -0700 (PDT) Received: by 10.54.84.5 with HTTP; Mon, 13 Jun 2005 02:24:35 -0700 (PDT) Message-ID: <15eb03840506130224199ccff7 (a) mail.gmail.com> Date: Mon, 13 Jun 2005 17:24:35 +0800 From: Haitao Zhao Reply-To: Haitao Zhao To: chemistry (a) ccl.net Subject: How can i use MullPop for G03 files? Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Disposition: inline X-Spam-Status: No, score=0.0 required=5.0 tests=RCVD_BY_IP autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j5DAOcpn001539 Dear CCLer's: I download the MullPop written by professor Reinaldo Pis Diez. But it can't work for Gaussian 03 output files. Can you give me some advise on how to modify the source file in order to use it for the G03 output files? -- Haitao Zhao Department of chemistry, HKUST Clear Water Bay, Kowloon Hong Kong From chemistry-request@ccl.net Mon Jun 13 07:23:08 2005 Received: from hermes.chem.ut.ee (hermes.chem.ut.ee [193.40.7.209]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j5DBN4s6009000 for ; Mon, 13 Jun 2005 07:23:04 -0400 Received: (qmail 3893 invoked by uid 1006); 13 Jun 2005 11:22:25 -0000 Date: Mon, 13 Jun 2005 13:22:25 +0200 From: Tarmo Tamm To: chemistry (a) ccl.net Subject: Re: absorbance spectra or colored compound prediction Message-ID: <20050613112225.GJ25703 (a) chem.ut.ee> References: <87328C31E07B9240A019D32F4D4E32865FB196 (a) scorreu.IQS.LOCAL> Mime-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Disposition: inline Content-Transfer-Encoding: 8bit In-Reply-To: <87328C31E07B9240A019D32F4D4E32865FB196 (a) scorreu.IQS.LOCAL> User-Agent: Mutt/1.3.28i X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hi There are numerous examples of TDDFT producing unrealistic and unexpected results on various systems. The system itselt should be well studied both experimentally and theoretically before extracting deep information from TDDFT results. Molecular Physics, Vol. 103, No. 6, 2005, 1057. should provide one example of the analysis of TDDFT performance. Regards Tarmo 1057 1065 On Jun 13, Rey Puiggros Oscar wrote: > Hi Fred, > > depending on the size of your system my choice would be Time Dependent Density Functional Methods or ZINDO/S. The first one is quite accurate but it is more expensive, while ZINDO/S is semi-empirical and faster but with lower accuracy. > > Hope it helps, > > Oscar > > ________________________________ > > De: Computational Chemistry List en nombre de Fridiric Ooms > Enviado el: dom 12/06/2005 11:01 > Para: chemistry (a) ccl.net > Asunto: CCL:absorbance spectra or colored compound prediction > > > > Dear colleagues, > I am looking for a method to predict colored compounds or their absorbance spectra in UV-vis. > Thanks for your suggestions > Fred > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST (a) ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > use the Web based form from CCL Home Page > > > > > > > From chemistry-request@ccl.net Mon Jun 13 10:17:34 2005 Received: from mailhub130.itcs.purdue.edu (mailhub130.itcs.purdue.edu [128.210.5.130]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DEHUuj018772 for ; Mon, 13 Jun 2005 10:17:31 -0400 Received: from [128.46.108.125] (frny117bpc05.ecn.purdue.edu [128.46.108.125]) by mailhub130.itcs.purdue.edu (8.13.3/8.13.3/avscan-smtp) with ESMTP id j5DEHTRE027866 for ; Mon, 13 Jun 2005 09:17:29 -0500 Message-ID: <42AD9580.4000906 _(a)_ purdue.edu> Date: Mon, 13 Jun 2005 09:17:36 -0500 From: Aaron Deskins User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.2) Gecko/20040803 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry _(a)_ ccl.net Subject: Summary on Query regarding Term Symbols Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-PMX-Version: 4.7.1.128075 X-PerlMx-Virus-Scanned: Yes X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Summary: I'm looking for a review of term symbols- particularly molecular. Can anyone recommend a review article or book? _______________ Hi. Check Haken and Wolf's "Molecular Physics and Elements of Quantum Chemistry" Regards, Ojwang JGO --------------------- Eindhoven University, The Netherlands _______________ For diatomic molecules, may I suggest the classic: G. Herzberg, Spectra of Diatomic Molecules. For polyatomic molecules, master group theory. F. A. Cotton's text is an excellent place to start. Wayne E. Steinmetz Carnegie Professor of Chemistry Woodbadge Course Director Chemistry Department Pomona College From chemistry-request@ccl.net Mon Jun 13 05:04:55 2005 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5D94ooN028165 for ; Mon, 13 Jun 2005 05:04:51 -0400 Received: from [131.111.121.59] by hawk.dcu.ie with HTTP; Mon, 13 Jun 2005 09:23:17 +0100 Date: Mon, 13 Jun 2005 09:23:17 +0100 Message-ID: <4282FBD500025A56 _(a)_ hawk.dcu.ie> In-Reply-To: <200506101416.j5AEG8r2018797 _(a)_ server.ccl.net> From: "Noel O'Boyle" Subject: RE: CCL:W:fluorescence spectra calculation To: chemistry _(a)_ ccl.net Cc: g_p_li _(a)_ yahoo.com MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, score=0.8 required=5.0 tests=DEAR_SOMETHING autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j5D94toN028172 The only papers that I have read dealing with emission, have calculated a single value for the energy by calculating the difference between (a) the energy of the lowest energy excited state and (b) the energy of the ground state at the geometry of the excited state. As regards software, any general purpose computational chemistry program such as GAMESS, PC-GAMESS, Gaussian, ADF, Jaguar could be used. Since the fluorescence spectra is usually a single peak (?), this seems to be the simplest method. You could convolute the peak (on an energy scale) using a Gaussian curve (for example, using Excel) and convert to wavelength. This would then look like a fluorescence spectrum. Regards, Noel O'Boyle. >-- Original Message -- >Date: Fri, 10 Jun 2005 10:16:08 -0400 >From: "JIM, , LI" >To: chemistry _(a)_ ccl.net >Subject: CCL:W:fluorescence spectra calculation >Reply-To: chemistry _(a)_ ccl.net > > >Dear Sirs: > >I am interested in calculating fluorescence spectra and looking for help. > >Please let me know which computer program(s) I can use to calculate fluorescence >spectra. > >Thanks. > >Jim > > > >-= This is automatically added to each message by the mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: >line >and send your message to: CHEMISTRY _(a)_ ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST _(a)_ ccl.net > >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your is mail bouncing from ccl.net domain due to spam filters, please >use the Web based form from CCL Home Page >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > From chemistry-request@ccl.net Mon Jun 13 05:18:07 2005 Received: from ynu.edu.cn ([202.203.208.32]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j5D9I0JH028854 for ; Mon, 13 Jun 2005 05:18:02 -0400 Received: (eyou send program); Mon, 13 Jun 2005 16:17:56 +0800 Message-ID: <318650676.16294 _(a)_ ynu.edu.cn> Received: from 202.203.32.188 by webmail.ynu.edu.cn with HTTP; Mon, 13 Jun 2005 16:17:56 +0800 X-WebMAIL-MUA: [202.203.32.188] From: "=?gb2312?B?zfXqvw==?=" To: chemistry _(a)_ ccl.net Date: Mon, 13 Jun 2005 16:17:56 +0800 Reply-To: "=?gb2312?B?zfXqvw==?=" X-Priority: 3 Subject: A Problem Ablout Transition State Optimization Content-Type: text/plain X-Spam-Status: No, score=1.2 required=5.0 tests=MSGID_FROM_MTA_HEADER, PRIORITY_NO_NAME autolearn=no version=3.0.3 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear CCL Subscribers: > I optimized a transition state at the b3lyp/DZVP level(Gaussian98) followed by the frequency calculation.The computation was normally terminated.But when I checked the frequency, I found that there was no imaginary frequency,all the frequencies arepositive.I have never met this kind of problem. Tow dummy atoms were used in the input internal coordination.I do not know what caused this problem. > Here is my input file: > > %mem=900mb > %chk=OH_ts01_ti.chk > p b3lyp/gen opt=(ts,internal,noeigentest,maxcyc=100) > scf(maxcyc=600,qc) > > Title Card Required > > 1 2 > Ti > O 1 B1 > H 2 B2 1 A1 > C 2 B3 3 A2 1 D1 > C 4 B4 2 A3 3 D2 > X 5 1.0 4 90.0 2 180.0 > C 5 B5 6 A4 4 D3 > X 7 1.0 5 90.0 6 0.0 > H 7 B6 8 A5 5 D4 > H 4 B7 2 A6 3 D5 > H 4 B8 2 A7 3 D6 > > B1 1.930000 > B2 1.720000 > B3 1.440000 > B4 1.460000 > B5 1.210000 > B6 1.070000 > B7 1.090000 > B8 1.090000 > A1 62.048782 > A2 97.037077 > A3 109.090000 > A4 90.000000 > A5 90.000000 > A6 108.160000 > A7 108.160000 > D1 -177.996405 > D2 -179.390699 > D3 179.900000 > D4 179.900000 > D5 61.879301 > D6 -60.460699 > > TI 0 > S 6 1.00 > 44446.8960 -0.172760000E-02 > 6664.41460 -0.132329000E-01 > 1511.98650 -0.660837000E-01 > 424.550780 -0.227469100 > 136.800230 -0.470875500 > 46.5145350 -0.364490100 > S 3 1.00 > 90.6049420 -0.101812600 > 10.1468580 0.604299200 > 4.02771640 0.469445000 > S 3 1.00 > 7.12703760 -0.212714600 > 1.10314030 0.710411800 > 0.432449500 0.415330700 > S 2 1.00 > 0.615575200 -0.152657400 > 0.858581000E-01 0.661035000 > S 1 1.00 > 0.331033000E-01 1.00000000 > P 5 1.00 > 537.669030 0.920800000E-02 > 126.364140 0.681868000E-01 > 39.5713790 0.259132400 > 13.9217500 0.504639000 > 4.99168060 0.348778700 > P 3 1.00 > 2.54789080 0.315219700 > 0.959793500 0.553401000 > 0.350206300 0.257754300 > P 1 1.00 > 0.855000000E-01 1.00000000 > D 4 1.00 > 13.5200160 -0.624137000E-01 > 3.50745230 -0.264801600 > 1.02209480 -0.479770000 > 0.262786100 -0.524055800 > D 1 1.00 > 0.510000000E-01 1.00000000 > **** > C 0 > S 6 1.00 > 2808.06450 0.201780000E-02 > 421.138280 0.154332000E-01 > 95.5866160 0.755815000E-01 > 26.7390040 0.247828200 > 8.43282680 0.479372500 > 2.76058210 0.333834400 > S 2 1.00 > 5.44700450 -0.778408000E-01 > 0.479242200 0.568956000 > S 1 1.00 > 0.146156500 1.00000000 > P 4 1.00 > 18.1308520 0.158547000E-01 > 4.09988320 0.956828000E-01 > 1.18583700 0.304911900 > 0.368597400 0.493501600 > P 1 1.00 > 0.109720000 1.00000000 > D 1 1.00 > 0.600000000 1.00000000 > **** > O 0 > S 6 1.00 > 5222.90220 -0.193640000E-02 > 782.539940 -0.148507000E-01 > 177.267430 -0.733187000E-01 > 49.5166880 -0.245116200 > 15.6664400 -0.480284700 > 5.17935990 -0.335942700 > S 2 1.00 > 10.6014410 0.788058000E-01 > 0.942317000 -0.567695200 > S 1 1.00 > 0.277474600 1.00000000 > P 4 1.00 > 33.4241260 0.175603000E-01 > 7.62217140 0.107630000 > 2.23820930 0.323525600 > 0.686730000 0.483222900 > P 1 1.00 > 0.193813500 1.00000000 > D 1 1.00 > 0.800000000 1.00000000 > **** > H 0 > S 4 1.00 > 50.9991780 0.966050000E-02 > 7.48321810 0.737289000E-01 > 1.77746760 0.295858100 > 0.519329500 0.715905300 > S 1 1.00 > 0.154110000 1.00000000 > **** > > --Link1-- > %mem=900mb > %chk=OH_ts01_ti.chk > p b3lyp/CHKBASIS stable=opt geom=check guess=read > > Title Card Required > > 1 2 > > > --Link1-- > %mem=900mb > %chk=OH_ts01_ti.chk > p b3lyp/CHKBASIS opt=(ts,internal,calcall) SCF(MaxCyc=600) geom=check > guess=read pop=(no,nbo) optcyc=100 > > Title Card Required > > 1 2 From chemistry-request@ccl.net Mon Jun 13 10:49:28 2005 Received: from server12.vnpages.net (server12.vnpages.net [216.152.251.180]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DEnLvF021088 for ; Mon, 13 Jun 2005 10:49:23 -0400 Received: from abruna-gw1.chem.cornell.edu ([128.253.34.140] helo=[192.168.0.139]) by server12.vnpages.net with esmtpa (Exim 4.50) id 1DhpdW-000882-Rl for chemistry (a) ccl.net; Mon, 13 Jun 2005 07:09:58 -0700 Mime-Version: 1.0 (Apple Message framework v730) In-Reply-To: <87328C31E07B9240A019D32F4D4E32865FB196 (a) scorreu.IQS.LOCAL> References: <87328C31E07B9240A019D32F4D4E32865FB196 (a) scorreu.IQS.LOCAL> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Message-Id: <0D044DE7-12F9-4627-8F92-57917F7410A8 (a) geoffhutchison.net> Content-Transfer-Encoding: 7bit From: Geoff Hutchison Subject: Re: CCL:absorbance spectra or colored compound prediction Date: Mon, 13 Jun 2005 10:09:47 -0400 To: chemistry (a) ccl.net X-Mailer: Apple Mail (2.730) X-PopBeforeSMTPSenders: geoffhu X-AntiAbuse: This header was added to track abuse, please include it with any abuse report X-AntiAbuse: Primary Hostname - server12.vnpages.net X-AntiAbuse: Original Domain - ccl.net X-AntiAbuse: Originator/Caller UID/GID - [0 0] / [47 12] X-AntiAbuse: Sender Address Domain - geoffhutchison.net X-Source: X-Source-Args: X-Source-Dir: X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net On Jun 13, 2005, at 2:07 AM, Rey Puiggros Oscar wrote: > depending on the size of your system my choice would be Time > Dependent Density Functional Methods or ZINDO/S. The first one is > quite accurate but it is more expensive, while ZINDO/S is semi- > empirical and faster but with lower accuracy. I'm not sure I'd completely agree with that. For neutral organic molecules, I think ZINDO/S does almost as well as TDDFT. Both do well with low-lying excited states. e.g. Hutchison, G. R.; et. al. J. Phys. Chem. A 2002, 106, 10596. Fabian, J. Theor. Chem. Acc. 2001, 106, 199. I'm sure there are similar "benchmark" studies too. (Although if anyone has similar comparative experiment vs. computed papers for charged organic species, I'd be grateful for references.) -Geoff From chemistry-request@ccl.net Mon Jun 13 11:40:21 2005 Received: from prserv.net (asmtp2.prserv.net [32.97.166.52]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DFeGUU024799 for ; Mon, 13 Jun 2005 11:40:16 -0400 Received: from [127.0.0.1] (cpe-65-29-74-171.indy.res.rr.com[65.29.74.171]) by prserv.net (asmtp2) with ESMTP id <2005061315401325201m5mh6e> (Authid: jmmckel); Mon, 13 Jun 2005 15:40:13 +0000 Message-ID: <42ADA8F7.7060307 = attglobal.net> Date: Mon, 13 Jun 2005 10:40:39 -0500 From: John McKelvey User-Agent: Mozilla Thunderbird 1.0.2 (Windows/20050317) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry = ccl.net Subject: Re: CCL:absorbance spectra or colored compound prediction References: <87328C31E07B9240A019D32F4D4E32865FB196 = scorreu.IQS.LOCAL> <20050613112225.GJ25703 = chem.ut.ee> In-Reply-To: <20050613112225.GJ25703 = chem.ut.ee> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net For a great review see the chapter by Stefan Grimme in Vol 20 of Reviews in Computational Chemistry, and the references therein. This may be the best review available on the subject for ab initio based methods. John McKelvey Tarmo Tamm wrote: >Hi > >There are numerous examples of TDDFT producing unrealistic and >unexpected results on various systems. The system itselt should be well >studied both experimentally and theoretically before extracting deep >information from TDDFT results. > >Molecular Physics, Vol. 103, No. 6, 2005, 1057. > >should provide one example of the analysis of TDDFT performance. > >Regards > >Tarmo > >1057 1065 > >On Jun 13, Rey Puiggros Oscar wrote: > > >>Hi Fred, >> >>depending on the size of your system my choice would be Time Dependent Density Functional Methods or ZINDO/S. The first one is quite accurate but it is more expensive, while ZINDO/S is semi-empirical and faster but with lower accuracy. >> >>Hope it helps, >> >>Oscar >> >>________________________________ >> >>De: Computational Chemistry List en nombre de Fridiric Ooms >>Enviado el: dom 12/06/2005 11:01 >>Para: chemistry = ccl.net >>Asunto: CCL:absorbance spectra or colored compound prediction >> >> >> >>Dear colleagues, >>I am looking for a method to predict colored compounds or their absorbance spectra in UV-vis. >>Thanks for your suggestions >>Fred >> >> >> >> >>Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST = ccl.net >>HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs >> >>use the Web based form from CCL Home Page >> >> >> >> >> >> >> >> >> > > >-= This is automatically added to each message by the mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >and send your message to: CHEMISTRY = ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST = ccl.net >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your is mail bouncing from ccl.net domain due to spam filters, please >use the Web based form from CCL Home Page >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > > > > From chemistry-request@ccl.net Mon Jun 13 12:03:11 2005 Received: from mail3.sun.ac.za (mail3.sun.ac.za [146.232.64.13]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DG37ZG026301 for ; Mon, 13 Jun 2005 12:03:07 -0400 Received: from stbex08.stb.sun.ac.za ([146.232.20.108] helo=STBEVS04.stb.sun.ac.za) by mail3.sun.ac.za with esmtp (Exim 4.34) id 1DhrOz-0008Mh-PM for chemistry = ccl.net; Mon, 13 Jun 2005 18:03:06 +0200 X-MimeOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C57031.623D7C02" Subject: Modifying UFF parameters for an ONIOM calculation Date: Mon, 13 Jun 2005 18:03:04 +0200 Message-ID: <211FDB3BAA26EA4782DC2DA769DC0A84071777 = STBEVS04.stb.sun.ac.za> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Modifying UFF parameters for an ONIOM calculation Thread-Index: AcVwMWHy/Zo3WO4hRr6wrvGeve3y/Q== From: "Crous Werner " To: X-Spam-Status: No, score=0.0 required=5.0 tests=HTML_MESSAGE autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net This is a multi-part message in MIME format. ------_=_NextPart_001_01C57031.623D7C02 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable Dear CCL =20 I am a student working with ONIOM in g03. Is it possible to modify the UFF-forcefield parameters for an ONIOM calculation in g03 and what is the input? If not, can someone perhaps give me advice on how to proceed to do this by using other software et cetera? I could not find an answer on the internet. I would appreciate any help. Thank you in anticipation. =20 Yours sincerely Werner Crous =20 =20 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Werner Crous MSc. student Department of Chemistry and Polymer Science University of Stellenbosch Tel. +27 218083779 Cell. +27 824093822 Email:wcrous = sun.ac.za ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~=20 =20 =20 ------_=_NextPart_001_01C57031.623D7C02 Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable

Dear CCL

 

I am a student working with ONIOM in g03. Is it = possible to modify the UFF-forcefield parameters for an ONIOM calculation in g03 and = what is the input? If not, can someone perhaps give me advice on how to = proceed to do this by using other software et cetera? I could not find an answer on = the internet. I would appreciate any help. Thank you in = anticipation.

 

Yours sincerely

Werner Crous

 

 

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Werner = Crous

MSc. student

Department of Chemistry and Polymer Science

University of Stellenbosch

Tel. +27  = 218083779

Cell. +27 = 824093822

Email:wcrous = sun.ac.za=

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 

 

 

------_=_NextPart_001_01C57031.623D7C02-- From chemistry-request@ccl.net Mon Jun 13 13:41:37 2005 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DHfYLT031102 for ; Mon, 13 Jun 2005 13:41:34 -0400 Received: from localhost (localhost.localdomain [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 7A00E324175 for ; Mon, 13 Jun 2005 13:27:36 -0400 (EDT) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 20022-01 for ; Mon, 13 Jun 2005 13:27:32 -0400 (EDT) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 976333240D7 for ; Mon, 13 Jun 2005 13:27:32 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.6713); Mon, 13 Jun 2005 13:40:58 -0400 X-MimeOLE: Produced By Microsoft Exchange V6.0.6556.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C5703F.0B37B06E" Subject: RE: Defining orbitals Date: Mon, 13 Jun 2005 13:40:52 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0007D78B19 -()- srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Defining orbitals Thread-Index: AcVtf9T6jOK0I4jOThiRt9csA1EDMgAfTfIgAJAB6rA= From: "Shobe, David" To: X-OriginalArrivalTime: 13 Jun 2005 17:40:58.0090 (UTC) FILETIME=[0EA56CA0:01C5703F] X-Spam-Status: No, score=0.0 required=5.0 tests=HTML_MESSAGE autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net This is a multi-part message in MIME format. ------_=_NextPart_001_01C5703F.0B37B06E Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Yes, but...I think he wants to study what would more correctly be called = a particular state of Li anion triplet. =20 =20 I don't remember how Gaussian treats the degeneracy of the three p = orbitals. If Gaussian just arbitrarily picks one of the three p = orbitals, no special manipulation is needed; but if the HOMO is a = mixture of px, py, and pz it's a different story... =20 --David Shobe, Ph.D., M.L.S.=20 S=FCd-Chemie, Inc.=20 phone (502) 634-7409=20 fax (502) 634-7724=20 Don't bother flaming me: I'm behind a firewall.=20 _____ =20 From: Computational Chemistry List [mailto:chemistry-request -()- ccl.net] On = Behalf Of Wayne Steinmetz Sent: Friday, June 10, 2005 4:46 PM To: chemistry -()- ccl.net Subject: CCL:Defining orbitals The electrons belong to the entire atom and are not constrained to any = orbital. One uses orbitals to construct the wave function. One must be = sure that the set of orbitals, i.e. the basis set, is sufficiently = flexible to describe completely the molecular species. You are dealing = with an atomic species so a polarization basis set is probably not = needed. =20 Wayne E. Steinmetz Carnegie Professor of Chemistry Woodbadge Course Director Chemistry Department Pomona College 645 North College Avenue Claremont, California 91711-6338 USA phone: 1-909-621-8447 FAX: 1-909-707-7726 Email: wsteinmetz -()- pomona.edu WWW: pages.pomona.edu/~wsteinmetz =20 -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request -()- ccl.net] On = Behalf Of Christopher Thompson Sent: Thursday, June 09, 2005 6:09 PM To: chemistry -()- ccl.net Subject: CCL:Defining orbitals =20 Gday,=20 =20 I would like to do an MP2 calc on a Li- species in triplet state.=20 =20 With one electron in the s orbital and one in a p orbital,=20 how can you constrain the electron to say the px orbital?=20 =20 Cheers,=20 cdth -()- unimelb.edu.au=20 =20 Christopher Thompson=20 Laser Spectroscopy Group=20 School of Chemistry=20 University of Melbourne=20 ------_=_NextPart_001_01C5703F.0B37B06E Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Yes, but...I think he wants to study what would = more=20 correctly be called a particular state of Li anion triplet. =20
 
I don't remember how Gaussian treats the = degeneracy of the=20 three p orbitals.  If Gaussian just arbitrarily picks one of the = three p=20 orbitals, no special manipulation is needed; but if the HOMO is a = mixture of px,=20 py, and pz it's a different story...
 

--David Shobe, Ph.D., M.L.S. =
S=FCd-Chemie, Inc.
phone=20 (502) 634-7409
fax (502) = 634-7724

Don't bother flaming me: I'm behind a=20 firewall.


From: Computational Chemistry List=20 [mailto:chemistry-request -()- ccl.net] On Behalf Of Wayne=20 Steinmetz
Sent: Friday, June 10, 2005 4:46 PM
To:=20 chemistry -()- ccl.net
Subject: CCL:Defining = orbitals

The=20 electrons belong to the entire atom and are not constrained to any=20 orbital.  One uses orbitals to construct the wave function.  = One must=20 be sure that the set of orbitals, i.e. the basis set, is sufficiently = flexible=20 to describe completely the molecular species.  You are dealing with = an=20 atomic species so a polarization basis set is probably not=20 needed.

 

Wayne E.=20 Steinmetz

Carnegie = Professor of=20 Chemistry

Woodbadge = Course=20 Director

Chemistry=20 Department

Pomona=20 College

645 North = College=20 Avenue

Claremont, = California=20 91711-6338

USA

phone:=20 1-909-621-8447

FAX:=20 1-909-707-7726

Email:=20 wsteinmetz -()- pomona.edu

WWW:=20 pages.pomona.edu/~wsteinmetz

 

-----Original=20 Message-----
From:=20 Computational Chemistry List [mailto:chemistry-request -()- ccl.net] On Behalf Of Christopher=20 Thompson
Sent: = Thursday, June=20 09, 2005 6:09 PM
To:=20 chemistry -()- ccl.net
Subject:=20 CCL:Defining orbitals

 

Gday,

 

I would like to do an MP2 calc = on a Li-=20 species in triplet state.

 

With one electron in the s = orbital and one=20 in a p orbital,

how can you constrain the = electron to say=20 the px orbital?

 

Cheers, =

cdth -()- unimelb.edu.au=20

 

Christopher=20 Thompson

Laser=20 Spectroscopy Group

School of=20 Chemistry

University of=20 Melbourne

------_=_NextPart_001_01C5703F.0B37B06E-- From chemistry-request@ccl.net Mon Jun 13 14:42:14 2005 Received: from relay-2.mail.nethere.net (relay-2.mail.nethere.net [66.63.128.162]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DIg8Zm002735 for ccl.net>; Mon, 13 Jun 2005 14:42:09 -0400 Received: from scan-1.mail.nethere.net (scan-1.mail [66.63.128.132]) by relay-2.mail.nethere.net (Postfix) with ESMTP id 619693C1D2; Mon, 13 Jun 2005 10:22:38 -0700 (PDT) Received: from mta-1.mail.nethere.net by scan-1.mail.nethere.net with LMTP id 76800-12-2; Mon, 13 Jun 2005 10:22:38 -0700 (PDT) Received: from coffee (unknown [207.167.99.86]) by mta-1.mail.nethere.net (Postfix) with ESMTP id 1CCB615CEA; Mon, 13 Jun 2005 10:22:38 -0700 (PDT) From: "Ross Walker" rosswalker.co.uk> To: ccl.net> Cc: yahoo.com> Subject: RE: W:fluorescence spectra calculation Date: Mon, 13 Jun 2005 10:22:36 -0700 MIME-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit X-Mailer: Microsoft Office Outlook, Build 11.0.6353 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2527 Thread-Index: AcVwOrBosCCCaIicRMm7ESu+U2wSgAAASVFg In-Reply-To: <4282FBD500025A56 <> hawk.dcu.ie> Message-Id: <20050613172238.1CCB615CEA <> mta-1.mail.nethere.net> X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net > The only papers that I have read dealing with emission, have > calculated a > single value for the energy by calculating the difference > between (a) the > energy of the lowest energy excited state and (b) the energy > of the ground > state at the geometry of the excited state. As regards See this paper and references 1 and 6 within it: Journal of Physical Chemistry B, 2002, 106(44), 11658-11665 This uses a method based on fluctuation dissipation theory and linear response to calculate both absorption and emission spectra, stokes shift and spectral widths. I hope this helps All the best Ross /\ \/ |\oss Walker | Department of Molecular Biology TPC15 | | The Scripps Research Institute | | Tel:- +1 858 784 8889 | EMail:- ross <> rosswalker.co.uk | | http://www.rosswalker.co.uk/ | PGP Key available on request | Note: Electronic Mail is not secure, has no guarantee of delivery, may not be read every day, and should not be used for urgent or sensitive issues. From chemistry-request@ccl.net Mon Jun 13 14:37:08 2005 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DIb4Gv002446 for ccl.net>; Mon, 13 Jun 2005 14:37:05 -0400 Received: from localhost (localhost.localdomain [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 5C9DD324173 for ccl.net>; Mon, 13 Jun 2005 14:23:07 -0400 (EDT) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 30230-04 for ccl.net>; Mon, 13 Jun 2005 14:23:03 -0400 (EDT) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id AA0CD3240D7 for ccl.net>; Mon, 13 Jun 2005 14:23:03 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.6713); Mon, 13 Jun 2005 14:36:29 -0400 X-MimeOLE: Produced By Microsoft Exchange V6.0.6556.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: RE: A Problem Ablout Transition State Optimization Date: Mon, 13 Jun 2005 14:36:28 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0007D78B1A <> srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: A Problem Ablout Transition State Optimization Thread-Index: AcVwNiYUCuvaDasRTGawJMkXz4pccQADx3Vw From: "Shobe, David" sud-chemieinc.com> To: ccl.net> X-OriginalArrivalTime: 13 Jun 2005 18:36:29.0210 (UTC) FILETIME=[D025FFA0:01C57046] X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j5DIb8Gv002452 To troubleshoot this problem, look at the final geometry in your favorite viewer. Does it look like the TS, or does it look like reactants or products? Or maybe the reaction has more than one step and you found an intermediate? --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request <> ccl.net] On Behalf Of lith <> ynu.edu.cn Sent: Monday, June 13, 2005 4:18 AM To: chemistry <> ccl.net Subject: CCL:A Problem Ablout Transition State Optimization Dear CCL Subscribers: > I optimized a transition state at the b3lyp/DZVP level(Gaussian98) > followed by the frequency calculation.The computation was normally terminated.But when I checked the frequency, I found that there was no imaginary frequency,all the frequencies arepositive.I have never met this kind of problem. Tow dummy atoms were used in the input internal coordination.I do not know what caused this problem. > Here is my input file: > > %mem=900mb > %chk=OH_ts01_ti.chk > p b3lyp/gen opt=(ts,internal,noeigentest,maxcyc=100) > scf(maxcyc=600,qc) > > Title Card Required > > 1 2 > Ti > O 1 B1 > H 2 B2 1 A1 > C 2 B3 3 A2 1 D1 > C 4 B4 2 A3 3 D2 > X 5 1.0 4 90.0 2 180.0 > C 5 B5 6 A4 4 D3 > X 7 1.0 5 90.0 6 0.0 > H 7 B6 8 A5 5 D4 > H 4 B7 2 A6 3 D5 > H 4 B8 2 A7 3 D6 > > B1 1.930000 > B2 1.720000 > B3 1.440000 > B4 1.460000 > B5 1.210000 > B6 1.070000 > B7 1.090000 > B8 1.090000 > A1 62.048782 > A2 97.037077 > A3 109.090000 > A4 90.000000 > A5 90.000000 > A6 108.160000 > A7 108.160000 > D1 -177.996405 > D2 -179.390699 > D3 179.900000 > D4 179.900000 > D5 61.879301 > D6 -60.460699 > > TI 0 > S 6 1.00 > 44446.8960 -0.172760000E-02 > 6664.41460 -0.132329000E-01 > 1511.98650 -0.660837000E-01 > 424.550780 -0.227469100 > 136.800230 -0.470875500 > 46.5145350 -0.364490100 > S 3 1.00 > 90.6049420 -0.101812600 > 10.1468580 0.604299200 > 4.02771640 0.469445000 > S 3 1.00 > 7.12703760 -0.212714600 > 1.10314030 0.710411800 > 0.432449500 0.415330700 > S 2 1.00 > 0.615575200 -0.152657400 > 0.858581000E-01 0.661035000 > S 1 1.00 > 0.331033000E-01 1.00000000 > P 5 1.00 > 537.669030 0.920800000E-02 > 126.364140 0.681868000E-01 > 39.5713790 0.259132400 > 13.9217500 0.504639000 > 4.99168060 0.348778700 > P 3 1.00 > 2.54789080 0.315219700 > 0.959793500 0.553401000 > 0.350206300 0.257754300 > P 1 1.00 > 0.855000000E-01 1.00000000 > D 4 1.00 > 13.5200160 -0.624137000E-01 > 3.50745230 -0.264801600 > 1.02209480 -0.479770000 > 0.262786100 -0.524055800 > D 1 1.00 > 0.510000000E-01 1.00000000 > **** > C 0 > S 6 1.00 > 2808.06450 0.201780000E-02 > 421.138280 0.154332000E-01 > 95.5866160 0.755815000E-01 > 26.7390040 0.247828200 > 8.43282680 0.479372500 > 2.76058210 0.333834400 > S 2 1.00 > 5.44700450 -0.778408000E-01 > 0.479242200 0.568956000 > S 1 1.00 > 0.146156500 1.00000000 > P 4 1.00 > 18.1308520 0.158547000E-01 > 4.09988320 0.956828000E-01 > 1.18583700 0.304911900 > 0.368597400 0.493501600 > P 1 1.00 > 0.109720000 1.00000000 > D 1 1.00 > 0.600000000 1.00000000 > **** > O 0 > S 6 1.00 > 5222.90220 -0.193640000E-02 > 782.539940 -0.148507000E-01 > 177.267430 -0.733187000E-01 > 49.5166880 -0.245116200 > 15.6664400 -0.480284700 > 5.17935990 -0.335942700 > S 2 1.00 > 10.6014410 0.788058000E-01 > 0.942317000 -0.567695200 > S 1 1.00 > 0.277474600 1.00000000 > P 4 1.00 > 33.4241260 0.175603000E-01 > 7.62217140 0.107630000 > 2.23820930 0.323525600 > 0.686730000 0.483222900 > P 1 1.00 > 0.193813500 1.00000000 > D 1 1.00 > 0.800000000 1.00000000 > **** > H 0 > S 4 1.00 > 50.9991780 0.966050000E-02 > 7.48321810 0.737289000E-01 > 1.77746760 0.295858100 > 0.519329500 0.715905300 > S 1 1.00 > 0.154110000 1.00000000 > **** > > --Link1-- > %mem=900mb > %chk=OH_ts01_ti.chk > p b3lyp/CHKBASIS stable=opt geom=check guess=read > > Title Card Required > > 1 2 > > > --Link1-- > %mem=900mb > %chk=OH_ts01_ti.chk > p b3lyp/CHKBASIS opt=(ts,internal,calcall) SCF(MaxCyc=600) geom=check > guess=read pop=(no,nbo) optcyc=100 > > Title Card Required > > 1 2 -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY <> ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST <> ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Mon Jun 13 14:23:31 2005 Received: from wproxy.gmail.com (wproxy.gmail.com [64.233.184.192]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DINQ81001655 for ; Mon, 13 Jun 2005 14:23:27 -0400 Received: by wproxy.gmail.com with SMTP id 71so2392396wra for ; Mon, 13 Jun 2005 11:23:26 -0700 (PDT) DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:reply-to:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references; b=M7WcQtzB8xPjrdCREix1L84KsEbVK12dsb7qrDg7LMAQn+3bzwONKWfeYXRdFkdR9FGE+nEjWkk/zpnTBi1TQtqHrXSLaklZQcPZp/vaSdXYykwtDogkjdYXOpBwp+IRknPdL+vBf4cT7qNjcSdfcJ9kzCQ1GaMsM+wZUv6+MOM= Received: by 10.54.10.7 with SMTP id 7mr2653210wrj; Mon, 13 Jun 2005 10:23:24 -0700 (PDT) Received: by 10.54.83.3 with HTTP; Mon, 13 Jun 2005 10:23:24 -0700 (PDT) Message-ID: <1daff87d05061310235c1bf993 {} mail.gmail.com> Date: Mon, 13 Jun 2005 13:23:24 -0400 From: Andrew Ryzhkov Reply-To: Andrew Ryzhkov To: chemistry {} ccl.net Subject: Re: CCL:A Problem Ablout Transition State Optimization In-Reply-To: <318650676.16294 {} ynu.edu.cn> Mime-Version: 1.0 Content-Type: text/plain; charset=GB2312 Content-Disposition: inline References: <318650676.16294 {} ynu.edu.cn> X-Spam-Status: No, score=0.0 required=5.0 tests=RCVD_BY_IP autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id j5DINV81001667 On 6/13/05, Muj? wrote: > Dear CCL Subscribers: > > I optimized a transition state at the b3lyp/DZVP level(Gaussian98) followed > by the frequency calculation.The computation was normally terminated.But when I > checked the frequency, I found that there was no imaginary frequency,all the > frequencies arepositive.I have never met this kind of problem. It means only one - you found not a transition state, but just minimum of the energy. The TS location problem is not a simple one, the method implemented in the Gaussian as well as in other programs can find only nearest stationary point, either TS or minimum. So, it is very imporatnt to set proper initial geometry. Note that the program can not locate TS automatically. -- Dr. Andrew B. Ryzhkov RedAndr {} gmail.com http://RedAndr.tripod.com From chemistry-request@ccl.net Mon Jun 13 14:46:53 2005 Received: from mail.physik.uni-muenchen.de (mail.physik.uni-muenchen.de [192.54.42.129]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DIkkIn002938 for ; Mon, 13 Jun 2005 14:46:46 -0400 Received: from localhost (unknown [127.0.0.1]) by mail.physik.uni-muenchen.de (Postfix) with ESMTP id 8934820008; Mon, 13 Jun 2005 19:41:51 +0200 (CEST) Received: from mail.physik.uni-muenchen.de ([127.0.0.1]) by localhost (mail.physik.uni-muenchen.de [127.0.0.1]) (amavisd-new, port 10024) with LMTP id 13945-01-39; Mon, 13 Jun 2005 19:41:49 +0200 (CEST) Received: from carrier.theorie.physik.uni-muenchen.de (carrier.theorie.physik.uni-muenchen.de [129.187.181.4]) by mail.physik.uni-muenchen.de (Postfix) with ESMTP id 7580B20011; Mon, 13 Jun 2005 19:41:49 +0200 (CEST) Received: by carrier.theorie.physik.uni-muenchen.de (Postfix, from userid 33) id D8E88292B; Mon, 13 Jun 2005 19:41:48 +0200 (CEST) To: chemistry :a: ccl.net, Geoff Hutchison Subject: Re: CCL:absorbance spectra or colored compound prediction Message-ID: <1118684508.42adc55cd0828 :a: www.theorie.physik.uni-muenchen.de> Date: Mon, 13 Jun 2005 19:41:48 +0200 (CEST) From: Andreas Serr References: <87328C31E07B9240A019D32F4D4E32865FB196 :a: scorreu.IQS.LOCAL> <0D044DE7-12F9-4627-8F92-57917F7410A8 :a: geoffhutchison.net> In-Reply-To: <0D044DE7-12F9-4627-8F92-57917F7410A8 :a: geoffhutchison.net> MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: IMP/PHP IMAP webmail program 2.2.6 X-Originating-IP: 10.152.80.70 X-Virus-Scanned: amavisd-new at physik.uni-muenchen.de X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear all, S. I. Gorelsky and A. B. P. Lever used ZINDO and TD-DFT a lot for calculating absorption spectra of (charged) transition metal complexes. There are numerous papers where they used both techniques, but this one might be a good start: J Organomet Chem, 635 (2001) 187-196. The conclusions are that both methods yield similar results, most interestingly, that this also applies to the calculated MOs (Kohn-Sham-orbitals vs. semiempirical ZINDO/s-MOs). I do not know too much about DFT/TD-DFT, but to my knowledge prior to that publication, DFT-theory only gives something physically meaningful and interpretable for the overall-electron density (and all quantities derivable from that), but not for "single electron"-wavefunctions (=MOs). However, I might be wrong. Best wishes, Andreas Geoff Hutchison wrote: > > On Jun 13, 2005, at 2:07 AM, Rey Puiggros Oscar wrote: > >> depending on the size of your system my choice would be Time >> Dependent Density Functional Methods or ZINDO/S. The first one is >> quite accurate but it is more expensive, while ZINDO/S is semi- >> empirical and faster but with lower accuracy. > > > I'm not sure I'd completely agree with that. For neutral organic > molecules, I think ZINDO/S does almost as well as TDDFT. Both do well > with low-lying excited states. > > e.g. > Hutchison, G. R.; et. al. J. Phys. Chem. A 2002, 106, 10596. > Fabian, J. Theor. Chem. Acc. 2001, 106, 199. > > I'm sure there are similar "benchmark" studies too. (Although if anyone > has similar comparative experiment vs. computed papers for charged > organic species, I'd be grateful for references.) > > -Geoff -- Andreas Serr Biological Soft-Matter Theory Department fuer Physik - Ludwig-Maximilians-Universitaet Theresienstr. 37, D-80333 Munich, Germany tel: +49-(0)89-2180-4559 / fax: +49-(0)89-2180-4517 room no: 302 / e-mail: serr :a: theorie.physik.uni-muenchen.de http://www.theorie.physik.uni-muenchen.de/biophysics/ From chemistry-request@ccl.net Mon Jun 13 16:46:31 2005 Received: from web88001.mail.re2.yahoo.com (web88001.mail.re2.yahoo.com [206.190.37.188]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j5DKkRl1008766 for ; Mon, 13 Jun 2005 16:46:28 -0400 Received: (qmail 93807 invoked by uid 60001); 13 Jun 2005 19:46:27 -0000 Message-ID: <20050613194627.93805.qmail _+_ web88001.mail.re2.yahoo.com> Received: from [128.100.251.23] by web88001.mail.re2.yahoo.com via HTTP; Mon, 13 Jun 2005 15:46:27 EDT Date: Mon, 13 Jun 2005 15:46:27 -0400 (EDT) From: Loan Huynh Reply-To: huynhkl2000 _+_ yahoo.ca Subject: Does Cerius support MPI? To: chemistry _+_ ccl.net In-Reply-To: <9DD56492790889439F731F5BD6DACA0007D78B19 _+_ srvkyem1.americas.sc-world.com> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-682480486-1118691987=:93603" Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=1.4 required=5.0 tests=DNS_FROM_RFC_ABUSE, FROM_ENDS_IN_NUMS,HTML_20_30,HTML_MESSAGE autolearn=no version=3.0.3 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net --0-682480486-1118691987=:93603 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi CLL, I'm currently use Cerius software to run MD simulation. Does anyone know if the Cerius support MPI (Message Passing Interface)? Thank you very much for your help. Loan Loan Huynh M.S. Polymer and Materials Chemistry University of Toronto Work: 416-946-0040 or: 416-946-8469 Cell: 416-779-7173 *************************************************** __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-682480486-1118691987=:93603 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi CLL,
  I'm currently use Cerius software to run MD simulation.  Does anyone know if the Cerius support MPI (Message Passing Interface)? 
 
Thank you very much for your help.
 
Loan
 


Loan Huynh
M.S. Polymer and Materials Chemistry
University of Toronto
Work: 416-946-0040 or: 416-946-8469
Cell: 416-779-7173
***************************************************

__________________________________________________
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
http://mail.yahoo.com --0-682480486-1118691987=:93603-- From chemistry-request@ccl.net Mon Jun 13 15:41:02 2005 Received: from rm-rstar.sfu.ca (rm-rstar.sfu.ca [142.58.101.21]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DJevMY006102 for ; Mon, 13 Jun 2005 15:40:58 -0400 Received: from cultus.sfu.ca (cultus.sfu.ca [142.58.101.5]) by rm-rstar.sfu.ca (8.12.10/8.12.5/SFU-5.0H) with ESMTP id j5DJetCk008500 for ; Mon, 13 Jun 2005 12:40:55 -0700 (PDT) Message-Id: <200506131940.j5DJetCk008500 _+_ rm-rstar.sfu.ca> Content-Type: text/html Content-Disposition: inline Content-Transfer-Encoding: binary X-Mailer: SFUwebmail 2.70 X-Sender: justinz _+_ popserver.sfu.ca To: chemistry _+_ ccl.net MIME-Version: 1.0 From: justinz _+_ sfu.ca Subject: where to get mopac7 for sun Solaris Date: Mon, 13 Jun 2005 12:40:55 -0700 Reply-To: justinz _+_ sfu.ca X-Virus-Scanned: by antibody.sfu.ca running antivirus scanner X-Spam-Status: No, score=2.2 required=5.0 tests=HTML_30_40,HTML_MESSAGE, HTML_MIME_NO_HTML_TAG,HTML_SHORT_LENGTH,MIME_HTML_ONLY,NO_REAL_NAME autolearn=no version=3.0.3 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net
Hi All:

Does anybody know where to get Mopac7 for Sun solaris system? 

thanks,

Justin
From chemistry-request@ccl.net Mon Jun 13 15:24:29 2005 Received: from salud.unm.edu (salud.unm.edu [64.234.186.111]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DJOORw005150 for ; Mon, 13 Jun 2005 15:24:25 -0400 Received: from HSC-MTA by salud.unm.edu with Novell_GroupWise; Mon, 13 Jun 2005 12:43:12 -0600 Message-Id: X-Mailer: Novell GroupWise Internet Agent 6.5.5 Beta Date: Mon, 13 Jun 2005 12:42:57 -0600 From: "Tudor Oprea" To: , , Subject: Officers of the International QSAR and Modelling Society Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=__PartF5D617A1.2__=" X-Spam-Status: No, score=0.1 required=5.0 tests=HTML_40_50,HTML_MESSAGE autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net --=__PartF5D617A1.2__= Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: quoted-printable All, =20 this is a general announcement to inform you that, based on the Election = results for the International QSAR and Modelling Society (www.qsar.org), = the new Officers for the Society are:=20 =20 Honorary Chair - Corwin Hansch=20 Chair - Tudor I. Oprea=20 Vice-Chair - Alexander Tropsha=20 Senior Advisor - Hugo Kubinyi=20 Secretary - Klaus Gundertofte=20 Treasurer/Website Manager - Stefan Balaz=20 Newsletter Editor - Curt Breneman=20 Osman F. Guner will follow up with an announcement of the Members of the = Board of the QSAR Society. =20 =20 Tudor I. Oprea=20 =20 =20 Tudor I. Oprea, MD PhD Professor and Director, Biocomputing Chief, Division of Biocomputing MSC11 6145 University of New Mexico School of Medicine Albuquerque, NM 87131, USA =20 Address for Rapid Delivery Services: Research Incubator Building--Suite 190 2703 Frontier NE Albuquerque, NM 87131-0001 =20 Vox: (505) 272 3694 Fax: (505) 272-0238 Email: toprea _+_ salud.unm.edu http://biocomp.health.unm.edu/ (academic) http://www.sunsetmolecular.com (private) Chair, 2006-2010, International QSAR and Modeling Society, http://www.qsar.= org =20 Editor, "Chemoinformatics in Drug Discovery".=20 ISBN: 3-527-30753-2. Available now from Wiley-VCH --=__PartF5D617A1.2__= Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Description: HTML

All,
 
this is a general announcement to inform you that, based on the = Election results for the International QSAR and Modelling Society (www.qsar.org), the new Officers for = the Society are:
 
Hon= orary Chair - Corwin Hansch
Chair - Tudor = I. Oprea
Vice-Chair - Alexander Tropsha
Senior Advisor - Hugo Kubinyi =
Secretary - Klaus Gundertofte
Treasurer/Website Manager - Stefan Balaz =
Newsletter Editor - Curt Breneman
Osman F. Guner will follow up with an announcement of the Members of = the Board of the QSAR Society.
 
 
Tudor I. Oprea
 
 
Tudor I. Oprea, MD PhD
Professor and Director, Biocomputing
Chie= f, Division of Biocomputing
MSC11 6145
University of New Mexico = School of Medicine
Albuquerque, NM 87131, USA
 
Address for Rapid Delivery Services:
Research Incubator Building--S= uite 190
2703 Frontier NE
Albuquerque, NM 87131-0001
 
Vox: (505) 272 3694
Fax: (505) 272-0238
Email: toprea _+_ salud.unm.edu
http://biocomp.health.unm.edu/ (academic)
http://www.sunsetmolecular.com = (private)
Chair, 2006-2010, International QSAR and Modeling Society, http://www.qsar.org
 
Editor, "Chemoinformatics in Drug Discovery".
ISBN: 3-527-30753-2.= Available now from Wiley-VCH
--=__PartF5D617A1.2__=-- From chemistry-request@ccl.net Mon Jun 13 17:19:56 2005 Received: from rly11e.srv.mailcontrol.com (cluster-e.mailcontrol.com [217.79.216.190]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5DLJqeS010252 for ; Mon, 13 Jun 2005 17:19:53 -0400 Received: from sandmail01.sd.accelrys.com (rrcs-67-52-158-62.west.biz.rr.com [67.52.158.62]) by rly11e.srv.mailcontrol.com (MailControl) with ESMTP id j5DLJm5N006469; Mon, 13 Jun 2005 22:19:48 +0100 To: chminf-l _+_ listserv.indiana.edu, chemistry _+_ server.ccl.net, qsar_society _+_ accelrys.com Subject: Elected Board of Directors of IQSARMS MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Osman F Guner Date: Mon, 13 Jun 2005 14:19:45 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 06/13/2005 02:19:30 PM, Serialize complete at 06/13/2005 02:19:30 PM Content-Type: multipart/alternative; boundary="=_alternative 007529FE8825701F_=" X-Scanned-By: MailControl A-05-01-01 (www.mailcontrol.com) X-Spam-Status: No, score=0.5 required=5.0 tests=DNS_FROM_RFC_ABUSE, FORGED_RCVD_HELO,HTML_30_40,HTML_MESSAGE autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net This is a multipart message in MIME format. --=_alternative 007529FE8825701F_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable The following are the newly elected members of the International QSAR and=20 Modelling Society, who will be serving during 2005 - 2010. Alphabetical order: Agrafiotis, Dimitris Charton, Marvin Cruciani, Gabriele do Amaral, Antonia Tavares Fujita, Toshio Guner, Osman Kier, Lemont Livingstone, David Martin, Yvonne C Montanari, Carlos Alberto Raevsky, Oleg Sener, Esin Aki van de Waterbeemd, Han Weintraub, Hershel Winkler, Dave Congratulations to the new board members. Osman F. G=FCner, Ph.D. Executive Director Cheminformatics and Rational Drug Design Accelrys Inc., 858-799-5341 osman _+_ accelrys.com, http://www.accelrys.com --=_alternative 007529FE8825701F_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
The following are the newly elected members of the International QSAR and Modelling Society, who will be serving during 2005 - 2010.

Alphabetical order:

Agrafiotis, Dimitris
Charton, Marvin
Cruciani, Gabriele
do Amaral, Antonia Tavares
Fujita, Toshio
Guner, Osman
Kier, Lemont
Livingstone, David
Martin, Yvonne C
Montanari, Carlos Alberto
Raevsky, Oleg
Sener, Esin Aki
van de Waterbeemd, Han
Weintraub, Hershel
Winkler, Dave

Congratulations to the new board mem= bers.

Osman F. G=FCner, Ph.D.
Executive Director
Cheminformatics and Rational Drug Design
Accelrys Inc.,  858-799-5341
osman _+_ accelrys.com, http://www.accelrys.com --=_alternative 007529FE8825701F_=-- From chemistry-request@ccl.net Mon Jun 13 20:32:45 2005 Received: from rly05e.srv.mailcontrol.com (cluster-e.mailcontrol.com [217.79.216.190]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5E0WfgU017061 for ; Mon, 13 Jun 2005 20:32:42 -0400 Received: from sandmail01.sd.accelrys.com (rrcs-67-52-158-62.west.biz.rr.com [67.52.158.62]) by rly05e.srv.mailcontrol.com (MailControl) with ESMTP id j5E0WaUY016140 for ; Tue, 14 Jun 2005 01:32:39 +0100 Expiry-Date: Sun, 27 Nov 2005 -1:-1:-1 +0000 Reply-To: mfrancis_at_accelrys.com To: chemistry_at_ccl.net Cc: mfrancis_at_accelrys.com Subject: Scientific Conference by Accelrys in London, Nov 14-16 MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Jeff Nauss Date: Mon, 13 Jun 2005 17:32:40 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 06/13/2005 05:32:45 PM, Serialize complete at 06/13/2005 05:32:45 PM Content-Type: text/plain; charset="US-ASCII" X-Scanned-By: MailControl A-04-00-00-235 (www.mailcontrol.com) X-Spam-Status: No, score=0.4 required=5.0 tests=DNS_FROM_RFC_ABUSE, FORGED_RCVD_HELO autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Accelrys will be hosting AccelrysWorld, a computational chemistry conference, in London, UK, Nov 14-16. The conference is open to anyone with an interest in computational chemistry, molecular modeling, and/or research information technology. Sessions include cheminformatics, bioinformatics, proteomics, rational drug design, pharmaceutical development, surface science, and a joint session with the nanotechnology consortium. Confirmed speakers represent organizations including AstraZeneca, GSK, IBM, Johnson Matthey, Syngenta, Nerviano Pharmaceuticals, BNFL, and Astex Technologies. Come along to find out about the latest computational chemistry solutions, to hear case study presentations, give feedback and learn from other users in round-table discussions, and network with your peers. More, including agenda and registration details at http://www.accelrysworld.com. -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 10188 Telesis Court, Suite 100 San Diego, CA 92121-4779 Phone: +1-858-799-5555 Fax: +1-858-799-5100 http://www.accelrys.com/training From chemistry-request@ccl.net Mon Jun 13 21:50:32 2005 Received: from aquila.its.unimelb.EDU.AU (smtp1.unimelb.edu.au [128.250.20.111]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5E1oR7F020179 for ; Mon, 13 Jun 2005 21:50:27 -0400 Received: from CONVERSION-DAEMON.SMTP.UNIMELB.EDU.AU by SMTP.UNIMELB.EDU.AU (PMDF V6.2 #30995) id <01LPG7W8XRUOB3P4QQ ^^^ SMTP.UNIMELB.EDU.AU> for chemistry ^^^ ccl.net; Tue, 14 Jun 2005 11:50:12 +1000 Received: from [128.250.110.111] by SMTP.UNIMELB.EDU.AU (PMDF V6.2 #30995) with ESMTP id <01LPG7W8S5LUB3OXI2 ^^^ SMTP.UNIMELB.EDU.AU> for chemistry ^^^ ccl.net; Tue, 14 Jun 2005 11:50:12 +1000 Date: Tue, 14 Jun 2005 11:46:04 +1000 From: Christopher Thompson Subject: Re: CCL:Defining orbitals In-reply-to: <9DD56492790889439F731F5BD6DACA0007D78B19 ^^^ srvkyem1.americas.sc-world.com> To: chemistry ^^^ ccl.net Message-id: <4186c3416e5a95e924f14b43ef31d897 ^^^ unimelb.edu.au> MIME-version: 1.0 (Apple Message framework v622) X-Mailer: Apple Mail (2.622) Content-type: multipart/alternative; boundary="Boundary_(ID_xHBc4E5X0TdwjWtjkCBbTg)" References: <9DD56492790889439F731F5BD6DACA0007D78B19 ^^^ srvkyem1.americas.sc-world.com> X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net --Boundary_(ID_xHBc4E5X0TdwjWtjkCBbTg) Content-type: text/plain; charset=ISO-8859-1; format=flowed Content-transfer-encoding: quoted-printable David, You interpreted my question correctly. Without going into the=20 experiment in detail ... we generate Li-(H2O)n clusters and record=20 their infrared spectrum. The source of Li- can potentially create Li-=20 anions in more than the lowest energy singlet state. It appears that=20 the symmetry of the clusters is not the same for different e spin=20 states on the Li- ... an excellent way to differentiate species in=20 vibrational spectroscopy. It would be nice to characterise the=20 different triplet states comprehensively. Cheers, Chris On 14/06/2005, at 3:40 AM, Shobe, David wrote: > Yes, but...I think he wants to study what would more correctly be=20 > called a particular=A0state of Li anion triplet.=A0 > =A0 > I don't remember how Gaussian treats the degeneracy of the three p=20 > orbitals.=A0 If Gaussian just arbitrarily picks one of the three p=20 > orbitals, no special manipulation is needed; but if the HOMO is a=20 > mixture of px, py, and pz it's a different story... > =A0 > > --David Shobe, Ph.D., M.L.S. > S=FCd-Chemie, Inc. > phone (502) 634-7409 > fax (502) 634-7724 > > Don't bother flaming me: I'm behind a firewall. > > From: Computational Chemistry List [mailto:chemistry-request ^^^ ccl.net]=20= > On Behalf Of Wayne Steinmetz > Sent: Friday, June 10, 2005 4:46 PM > To: chemistry ^^^ ccl.net > Subject: CCL:Defining orbitals > > The electrons belong to the entire atom and are not constrained to any=20= > orbital.=A0 One uses orbitals to construct the wave function.=A0 One = must=20 > be sure that the set of orbitals, i.e. the basis set, is sufficiently=20= > flexible to describe completely the molecular species. =A0You are=20 > dealing with an atomic species so a polarization basis set is probably=20= > not needed. > =A0 > Wayne E. Steinmetz > Carnegie Professor of Chemistry > Woodbadge Course Director > Chemistry Department > Pomona College > 645 North College Avenue > Claremont, California 91711-6338 > USA > phone: 1-909-621-8447 > FAX: 1-909-707-7726 > Email: wsteinmetz ^^^ pomona.edu > WWW: pages.pomona.edu/~wsteinmetz > =A0 > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request ^^^ ccl.net]=20= > On Behalf Of Christopher Thompson > Sent: Thursday, June 09, 2005 6:09 PM > To: chemistry ^^^ ccl.net > Subject: CCL:Defining orbitals > =A0 > Gday, > =A0 > I would like to do an MP2 calc on a Li- species in triplet state. > =A0 > With one electron in the s orbital and one in a p orbital, > how can you constrain the electron to say the px orbital? > =A0 > Cheers, > cdth ^^^ unimelb.edu.au > =A0 > Christopher Thompson > Laser Spectroscopy Group > School of Chemistry > University of Melbourne Dr Christopher Thompson Laser Spectroscopy Group School of Chemistry University of Melbourne VIC, Australia, 3010. Ph. +61 3 8344 8163 Fax. +61 3 9347 5180 --Boundary_(ID_xHBc4E5X0TdwjWtjkCBbTg) Content-type: text/enriched; charset=ISO-8859-1 Content-transfer-encoding: quoted-printable David, You interpreted my question correctly. Without going into the experiment in detail ... we generate Li-(H2O)n clusters and record their infrared spectrum. The source of Li- can potentially create Li- anions in more than the lowest energy singlet state. It appears that the symmetry of the clusters is not the same for different e spin states on the Li- ... an excellent way to differentiate species in vibrational spectroscopy. It would be nice to characterise the different triplet states comprehensively. Cheers, Chris On 14/06/2005, at 3:40 AM, Shobe, David wrote: = Arial0000,0000,FFFFYes, but...I think he wants to study what would more correctly be called a particular=A0state of Li anion = triplet.=A0 =A0 = Arial0000,0000,FFFFI don't remember how Gaussian treats the degeneracy of the three p orbitals.=A0 If Gaussian just arbitrarily picks one of the three p orbitals, no special manipulation is needed; but if the HOMO is a mixture of px, py, and pz it's a different = story...= =A0 Arial--David Shobe, Ph.D., M.L.S.=20 ArialS=FCd-Chemie, Inc.=20 Arialphone (502) 634-7409=20 Arialfax (502) 634-7724=20 ArialDon't bother flaming me: I'm behind a firewall.=20 = TahomaFrom:Tahoma<= smaller> Computational Chemistry List [mailto:chemistry-request ^^^ ccl.net] On Behalf Of Wayne = Steinmetz = TahomaSent:Tahoma<= smaller> Friday, June 10, 2005 4:46 = PM = TahomaTo:Tahoma = chemistry ^^^ ccl.net = TahomaSubject:Tahoma CCL:Defining = orbitals = Arial0000,0000,8080The electrons belong to the entire atom and are not constrained to any orbital.=A0 One uses orbitals to construct the wave function.=A0 One = must be sure that the set of orbitals, i.e. the basis set, is sufficiently flexible to describe completely the molecular species. =A0You are dealing with an atomic species so a polarization basis set is probably not needed. Times New = Roman=A0 = Arial0000,0000,8080Wayne E. Steinmetz = Arial0000,0000,8080Carnegie Professor of Chemistry = Arial0000,0000,8080Woodbadge Course Director = Arial0000,0000,8080Chemistry Department = Arial0000,0000,8080Pomona College = Arial0000,0000,8080645 North College Avenue = Arial0000,0000,8080Claremont, California 91711-6338 = Arial0000,0000,8080USA = Arial0000,0000,8080phone: 1-909-621-8447 = Arial0000,0000,8080FAX: 1-909-707-7726 = Arial0000,0000,8080Email: wsteinmetz ^^^ pomona.edu = Arial0000,0000,8080WWW: pages.pomona.edu/~wsteinmetz Times New = Roman=A0 Tahoma-----Original Message----- = TahomaFrom:Tahoma Computational Chemistry List [mailto:chemistry-request ^^^ ccl.net] On Behalf Of Christopher = Thompson = TahomaSent:Tahoma Thursday, June 09, 2005 6:09 PM = TahomaTo:<= /fontfamily>Tahoma chemistry ^^^ ccl.net = TahomaSubject:Tahoma CCL:Defining orbitals Times New = Roman=A0 Times New = RomanGday, Times New = Roman=A0 Times New RomanI would like to do an MP2 calc on a Li- species in triplet state. Times New = Roman=A0 Times New RomanWith one electron in the s orbital and one in a p orbital, Times New Romanhow can you constrain the electron to say the px orbital? Times New = Roman=A0 Times New = RomanCheers, Times New = Romancdth ## unimelb.edu.au Times New = Roman=A0 Lucida GrandeChristopher Thompson Lucida GrandeLaser Spectroscopy Group Lucida GrandeSchool of Chemistry Lucida GrandeUniversity of = MelbourneTimes New Roman=20 Lucida = GrandeDr Christopher Thompson Laser Spectroscopy Group School of Chemistry University of Melbourne VIC, Australia, 3010. Ph. +61 3 8344 8163 Fax. +61 3 9347 5180 --Boundary_(ID_xHBc4E5X0TdwjWtjkCBbTg)--