From chemistry-request@ccl.net Fri Mar 18 04:43:10 2005 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2I9h2dH010223 for ccl.net>; Fri, 18 Mar 2005 04:43:04 -0500 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.11/8.12.11) with ESMTP id j2I9h1SQ094854 for ccl.net>; Fri, 18 Mar 2005 11:43:01 +0200 (EET) (envelope-from tamulis <> mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.11/8.12.11/Submit) with ESMTP id j2I9h1F7094851 for ccl.net>; Fri, 18 Mar 2005 11:43:01 +0200 (EET) (envelope-from tamulis <> mserv.itpa.lt) Date: Fri, 18 Mar 2005 11:43:01 +0200 (EET) From: Arvydas Tamulis mserv.itpa.lt> To: CHEMISTRY <> ccl.net Subject: Re: CCL:W:problem with solvent effect calculations Message-ID: <20050318114215.P92682 <> mserv.itpa.lt> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear Noel O'Boyle and other CCL Colleagues, I have never succeeded to get G03 optimization using PCM or iefpcm of large bioorganic molecule, supermolecular or supramolecular structures indeed. In the case if somebody else know how to to do this you are welcome to teach me. Let me correct Noel O'Boyle's sheme of calculations with PCM or iefpcm. In the case if you will optimize geometry of large bioorganic molecule, supermolecular or supramolecular structure in the vaacum you will get not correct mutual displacement. That will not allow later to get good single point calculations with PCM or iefpcm. We are doing geometry optimization of large bioorganic molecule, supermolecular or supramolecular structures together with surrounding H2O molecules shell. We remove H2O molecules and only then doing calculations with PCM or iefpcm of large bioorganic molecule, supermolecular or supramolecular structures. Best regards, Arvydas Tamulis www.itpa.lt/~tamulis/ ****************************************** On Wed, 16 Mar 2005, Girish Ssr Suravajhula wrote: > > ----- Forwarded message from noel.oboyle2 <> mail.dcu.ie ----- > Date: Tue, 15 Mar 2005 08:56:10 +0000 > From: Noel O'Boyle mail.dcu.ie> > Reply-To: noel.oboyle <> ucd.ie > Subject: Re: CCL:W:problem with solvent effect calculations > To: "girish, s, suravajhula" latech.edu> > > You need to geometry optimise the structure first, starting with a > structure that Gaussian does correctly understand. You don't need to use > PCM for this step. After this, geometry with PCM (if possible) or just > do a single-point calculation with PCM. > > Regards, > Noel > > On Mon, 2005-03-14 at 17:57, girish, s, suravajhula wrote: >> Dear all, >> >> I was trying to perform solvent effect calculations on calix[4]arene crown-6 > interaction with cesium in chcl3 as solvent. >> >> For that I placed cesium inside the crown structure did the PCM calculations >> >> But guassian gave me an error. What its actually doing is counting the >> number > if bonds cesium is formin with all the surrounding atoms. And since cesium is > very close to many atoms its showing errors like Hydrogen has two bonds. >> >> could any one suggenst me how to correct this error. >> >> I would be glad if any one can suggest me any other method how I should > perform a solvent effect on calix[4]arene crown-6 and cesium with chcl3 as > the > solvent. >> >> Regards. >> >> Girish Suravajhula. >> >> >> -= 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 mail is bouncing from CCL.NET domain send it to the maintainer: >> Jan Labanowski, jlabanow <> nd.edu (read about it on CCL Home Page) >> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >> >> >> >> >> > > > > ----- End forwarded message ----- > > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > From chemistry-request@ccl.net Thu Mar 17 14:25:07 2005 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2HJP008009058 for ccl.net>; Thu, 17 Mar 2005 14:25:01 -0500 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.11/8.12.11) with ESMTP id j2HI9Pg6083316; Thu, 17 Mar 2005 20:09:25 +0200 (EET) (envelope-from tamulis <> mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.11/8.12.11/Submit) with ESMTP id j2HI9Pu0083313; Thu, 17 Mar 2005 20:09:25 +0200 (EET) (envelope-from tamulis <> mserv.itpa.lt) Date: Thu, 17 Mar 2005 20:09:25 +0200 (EET) From: Arvydas Tamulis mserv.itpa.lt> To: Girish Ssr Suravajhula LaTech.edu> cc: pderosa <> LaTech.edu, CHEMISTRY <> ccl.net Subject: Re: CCL:W:problem with solvent effect calculations In-Reply-To: <20050316190000.rtk04hz9c4ssogos <> webmail.latech.edu> Message-ID: <20050317195058.K82001 <> mserv.itpa.lt> References: <20050316190000.rtk04hz9c4ssogos <> webmail.latech.edu> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear Noel O'Boyle and other Colleagues, I have never succeeded to get G03 optimization using PCM or iefpcm of large bioorganic molecule, supermolecular or supramolecular structures indeed. In the case if somebody else know how to to do this you are welcome to teach me. Let me correct Noel O'Boyle's sheme of calculations with PCM or iefpcm. In the case if you will optimize geometry of large bioorganic molecule, supermolecular or supramolecular structure in the vaacum you will get not correct mutual displacement. That will not allow later to get good single point calculations with PCM or iefpcm. We are doing geometry optimization of large bioorganic molecule, supermolecular or supramolecular structures together with surrounding H2O molecules shell. We remove H2O molecules and only then doing calculations with PCM or iefpcm of large bioorganic molecule, supermolecular or supramolecular structures. Best regards, Arvydas Tamulis www.itpa.lt/~tamulis/ ****************************************** On Wed, 16 Mar 2005, Girish Ssr Suravajhula wrote: > > ----- Forwarded message from noel.oboyle2 <> mail.dcu.ie ----- > Date: Tue, 15 Mar 2005 08:56:10 +0000 > From: Noel O'Boyle mail.dcu.ie> > Reply-To: noel.oboyle <> ucd.ie > Subject: Re: CCL:W:problem with solvent effect calculations > To: "girish, s, suravajhula" latech.edu> > > You need to geometry optimise the structure first, starting with a > structure that Gaussian does correctly understand. You don't need to use > PCM for this step. After this, geometry with PCM (if possible) or just > do a single-point calculation with PCM. > > Regards, > Noel > > On Mon, 2005-03-14 at 17:57, girish, s, suravajhula wrote: >> Dear all, >> >> I was trying to perform solvent effect calculations on calix[4]arene crown-6 > interaction with cesium in chcl3 as solvent. >> >> For that I placed cesium inside the crown structure did the PCM calculations >> >> But guassian gave me an error. What its actually doing is counting the number > if bonds cesium is formin with all the surrounding atoms. And since cesium is > very close to many atoms its showing errors like Hydrogen has two bonds. >> >> could any one suggenst me how to correct this error. >> >> I would be glad if any one can suggest me any other method how I should > perform a solvent effect on calix[4]arene crown-6 and cesium with chcl3 as the > solvent. >> >> Regards. >> >> Girish Suravajhula. >> >> >> -= 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 mail is bouncing from CCL.NET domain send it to the maintainer: >> Jan Labanowski, jlabanow <> nd.edu (read about it on CCL Home Page) >> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >> >> >> >> >> > > > > ----- End forwarded message ----- > > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > From chemistry-request@ccl.net Fri Mar 18 20:54:37 2005 Received: from web15107.mail.cnb.yahoo.com (web15107.mail.cnb.yahoo.com [202.165.103.76]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j2J1sGTB018176 for ; Fri, 18 Mar 2005 20:54:25 -0500 Message-ID: <20050319005414.6909.qmail)at(web15107.mail.cnb.yahoo.com> Received: from [61.183.207.52] by web15107.mail.cnb.yahoo.com via HTTP; Sat, 19 Mar 2005 08:54:13 CST Date: Sat, 19 Mar 2005 08:54:13 +0800 (CST) From: renyanliang Subject: one problem of Freq calculation To: CHEMISTRY)at(ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-286136794-1111193653=:6897" Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=1.0 required=5.0 tests=DNS_FROM_RFC_ABUSE, FROM_ENDS_IN_NUMS,HTML_40_50,HTML_MESSAGE autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net --0-286136794-1111193653=:6897 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit Dear everybody: I meet one problem, when I do freq calculation, the following erro is happened: LenN2 allocation error #2 in ClcS2A. Error termination via Lnk1e in /usr/local/g03/linda-exe/l1101.exel at Thu Mar 17 09:27:56 2005. I don`t know how to resolve it, can anyone give me some help, and I also want to know the more detail about this erro. I will appreciate ur help very much! Good luck! --------------------------------- Do You Yahoo!? 150MrGzMP37h?qKQ#,4xDz43HkRt@V5nLC C)at(E.CwPGS&SP>!SP#,KQ1iC@MMJG1000UW#,QE;"5gSJWTVz@)H]#! --0-286136794-1111193653=:6897 Content-Type: text/html; charset=gb2312 Content-Transfer-Encoding: 8bit
Dear everybody:
I meet one problem, when I do freq calculation, the following 
erro is happened:
 LenN2 allocation error #2 in ClcS2A.
 Error termination via Lnk1e in /usr/local/g03/linda-exe/l1101.exel at
 Thu Mar 17 09:27:56 2005.
 I don`t know how to resolve it, can anyone give me some help, and I also  want  to know the more detail about this erro. I will appreciate ur help very much!
  Good luck!


Do You Yahoo!?
150MrGzMP37h?qKQ#,4xDz43HkRt@V5nLC
C)at(E.CwPGS&SP>!SP#,KQ1iC@M
1G>MJG1000UW#,QE;"5gSJWTVz@)H]#! --0-286136794-1111193653=:6897-- From chemistry-request@ccl.net Fri Mar 18 19:17:34 2005 Received: from buzon.uach.mx (buzon.uach.mx [148.229.1.4]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2J0HSgk014467 for >ccl.net>; Fri, 18 Mar 2005 19:17:28 -0500 Received: from salida.uach.mx (salida.uach.mx [148.229.1.20]) by buzon.uach.mx (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0IDK003OPC57O0<>buzon.uach.mx> for chemistry<>ccl.net; Fri, 18 Mar 2005 12:43:55 -0700 (MST) Received: from localhost (localhost [127.0.0.1]) by salida.uach.mx (Postfix) with ESMTP id 4240F125C03 for >ccl.net>; Fri, 18 Mar 2005 12:43:52 -0700 (MST) Received: from salida.uach.mx ([127.0.0.1]) by localhost (goku.uach.mx [127.0.0.1]) (amavisd-new, port 10024) with LMTP id 25637-01-21 for >ccl.net>; Fri, 18 Mar 2005 12:43:51 -0700 (MST) Received: from uach.mx (buzon.uach.mx [148.229.1.4]) by salida.uach.mx (Postfix) with ESMTP id 709D6125C02 for >ccl.net>; Fri, 18 Mar 2005 12:43:51 -0700 (MST) Received: from [148.223.46.1] by buzon.uach.mx (mshttpd); Fri, 18 Mar 2005 12:43:54 -0700 Date: Fri, 18 Mar 2005 12:43:54 -0700 From: amvaldez<>uach.mx Subject: ccl:problems with Gaussian 03, model CPCM To: chemistry<>ccl.net Message-id: <9c4fc49c6a2b.9c6a2b9c4fc4<>uach.mx> MIME-version: 1.0 X-Mailer: iPlanet Webmail Content-type: text/plain; charset=us-ascii Content-language: es Content-transfer-encoding: 7BIT Content-disposition: inline X-Accept-Language: es X-Virus-Scanned: amavisd-new en uach.mx X-Spam-Status: No, score=0.2 required=5.0 tests=FORGED_RCVD_HELO,NO_REAL_NAME autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net To whom it may concern: I am working in Centro de Investigacion en Materiales Avanzados de Chihuahua, Mexico. I am working with Gaussian 03, and I have tried to calculate optimization, frequency and energy, in water solution, using CPCM model, DFT, basis set 3-21 G, for some aminoacids and tripeptides, but all procesing have aborted, because some bonds disapear and they form hidrogen bonds. In all cases, a legend appears, saying that a hidrogen has two bonds. I think I could try another model, but I'd like you to sugest me the best for water solution, for DFT. I'll thank you for your kindly attention. Sincerely: Amelia Valdez Aguirre From chemistry-request@ccl.net Fri Mar 18 10:51:19 2005 Received: from mrbusi2.netcologne.de (mrbusi2.netcologne.de [194.8.194.214]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2IFpDnD026361 for ; Fri, 18 Mar 2005 10:51:13 -0500 Received: from cosmologic.de (xdsl-213-196-227-18.netcologne.de [213.196.227.18]) by mrbusi2.netcologne.de (Postfix) with ESMTP id 2A849240087; Fri, 18 Mar 2005 15:51:30 +0100 (CET) Message-ID: <423AEAF1.7050707=at=cosmologic.de> Date: Fri, 18 Mar 2005 15:51:29 +0100 From: Andreas Klamt User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.6b) Gecko/20031205 Thunderbird/0.4 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Arvydas Tamulis Cc: CHEMISTRY=at=ccl.net, noel.oboyle2=at=mail.dcu.ie Subject: Re: CCL:W:problem with solvent effect calculations References: <20050318114215.P92682=at=mserv.itpa.lt> In-Reply-To: <20050318114215.P92682=at=mserv.itpa.lt> Content-Type: text/plain; charset=US-ASCII; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear Arvydas Tamulis, Noel O'Boyle and other CCL Colleagues, while I do not have much experience with PCM optimization in Gaussian, I can definitely say, that my COSMO in TURBOMOLE is very robust and efficien even for geometry optimization of large molecules. I suggest that you let us have a typical start structure and we try an optimization here. We will communicate the results via CCL. Andreas -- ----------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt=at=cosmologic.de web: www.cosmologic.de ----------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics ----------------------------------------------------------------------------- Arvydas Tamulis wrote: > Dear Noel O'Boyle and other CCL Colleagues, > > I have never succeeded to get G03 optimization using PCM or iefpcm of > large > bioorganic molecule, supermolecular or supramolecular structures indeed. > In the case if somebody else know how to to do this you are welcome to > teach me. > > Let me correct Noel O'Boyle's sheme of calculations with PCM or iefpcm. > > In the case if you will optimize geometry of large bioorganic > molecule, supermolecular or supramolecular structure in the vaacum you > will > get not correct mutual displacement. That will not allow later to get > good > single point calculations with PCM or iefpcm. > > We are doing geometry optimization of large bioorganic > molecule, supermolecular or supramolecular structures together with > surrounding H2O molecules shell. We remove H2O molecules and only then > doing calculations with PCM or iefpcm of large bioorganic > molecule, supermolecular or supramolecular structures. > > Best regards, > Arvydas Tamulis > www.itpa.lt/~tamulis/ ****************************************** > > On Wed, 16 Mar 2005, Girish Ssr Suravajhula wrote: > >> >> ----- Forwarded message from noel.oboyle2=at=mail.dcu.ie ----- >> Date: Tue, 15 Mar 2005 08:56:10 +0000 >> From: Noel O'Boyle >> Reply-To: noel.oboyle=at=ucd.ie >> Subject: Re: CCL:W:problem with solvent effect calculations >> To: "girish, s, suravajhula" >> >> You need to geometry optimise the structure first, starting with a >> structure that Gaussian does correctly understand. You don't need to use >> PCM for this step. After this, geometry with PCM (if possible) or just >> do a single-point calculation with PCM. >> >> Regards, >> Noel >> >> On Mon, 2005-03-14 at 17:57, girish, s, suravajhula wrote: >> >>> Dear all, >>> >>> I was trying to perform solvent effect calculations on calix[4]arene >>> crown-6 >> >> interaction with cesium in chcl3 as solvent. >> >>> >>> For that I placed cesium inside the crown structure did the PCM >>> calculations >>> >>> But guassian gave me an error. What its actually doing is counting >>> the number >> >> if bonds cesium is formin with all the surrounding atoms. And since >> cesium is >> very close to many atoms its showing errors like Hydrogen has two bonds. >> >>> >>> could any one suggenst me how to correct this error. >>> >>> I would be glad if any one can suggest me any other method how I should >> >> perform a solvent effect on calix[4]arene crown-6 and cesium with >> chcl3 as the >> solvent. >> >>> >>> Regards. >>> >>> Girish Suravajhula. >>> >>> >>> To send e-mail to subscribers of CCL put the string CCL: on your >>> Subject: line >>> >>> Send your subscription/unsubscription requests to: >>> CHEMISTRY-REQUEST=at=ccl.net >>> HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs >>> >>> >>> >>> >>> >>> >> >> >> >> ----- End forwarded message ----- >> >> >> ---------------------------------------------------------------- >> This message was sent using IMP, the Internet Messaging Program. >> > > > -= 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=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 mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow=at=nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > >