From chemistry-request@server.ccl.net Sat Apr 7 23:26:16 2001 Received: from mx1.ustc.edu.cn ([202.38.64.56]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f383PtD22932 for ; Sat, 7 Apr 2001 23:25:56 -0400 Received: from boc3 (biorg.chp.ustc.edu.cn [202.38.66.14]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id MAA02104 for ; Sun, 8 Apr 2001 12:06:46 -0800 Message-ID: <007a01c0bfdb$0bcd97a0$0e4226ca@boc.ustc.edu.cn> From: "Jianmiao Fan" To: Subject: error 1801 in calculating four carbons in linear Date: Sun, 8 Apr 2001 11:21:48 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2919.6700 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id f383QGD22935 Dear CCLers, Several days ago, I have posted the question "error of Gaussian 98 Link 1801". I received some response listed below, but my problem is still not solved. Following these instruments, I have tested iop(8/11=1) to change gaussian's default action to kill job "if any MO coefficients are greater than 1000.0 or the smallest difference between occupied and virtual orbital energies is less than 0.001" to just print a warning message, but it not works to overcome it. I also have tested some other molecules that similar to the original molecular. I found all those have four carbons in linear, such as CH3-C-C-CF2H, will have error 1801 if use the method with diffuse function. But if I do want to use the diffuse function, is there any other solutions floating around? Thanks in advance for your response. With My Best Regards, Sincerely yours, Jim Fan ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Fan Jianmiao(Jim_Fan) Department of Chemistry East Campus,USTC Hefei,Anhui,230026,P.R.China Tel:86-551-3654322(dorm) E-Mail:jim_fan@263.net 86-551-3606640(lab) Http://boc.ustc.edu.cn/members/jimfan/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ********************************* ********************************* ----- Original Message ----- From: "Christoph van Wüllen" To: "Fan Jianmiao" Sent: Sunday, March 18, 2001 8:16 PM Subject: Re: CCL:Error of Gaussian 98 Link 1801 > >Dear CCLers: > > I had a problem in calculating some small molecules. > >The Log file was posted below: > > > >" **** Fatal Problem: The largest alpha MO coefficient is 0.12599899D+04 > > > This usually means that your overlap matrix is nearly singular, > e.g. because two atoms with diffuse basis functions are quite close. > > C.v.W > -- > +---------------------------------+-------------------------------------+ > | Prof. Christoph van Wullen | Tele-Phone (+49) (0)30 314 27870 | > | Technische Universitat Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | > | Strasse des 17. Juni 135 | eMail | > | D-10623 Berlin, Germany | Christoph.vanWullen@TU-Berlin.De | > +---------------------------------+-------------------------------------+ > ----- Original Message ----- From: "Thomas Mehnert" To: "Fan Jianmiao" Sent: Monday, March 19, 2001 6:27 PM Subject: Re: CCL:Error of Gaussian 98 Link 1801 Try the keyword: IOP(8/11=1) !!! If you have no GAUSSIAN Programmer's Reference here's what this keyword does: Normally Gaussian stops whenever any MO coefficient is greater than 1000.0. When using the above keyword Gaussian just prints a warning message but does not kill the job. On the other hand such a great MO coefficient indicates that your calculation is at a relativ critical point and it is not sure to get a reasonable result. Another possibility is to change your starting geometry within a small region. I hope this helps Thomas Mehnert ----- Original Message ----- From: "Phillip D. Matz" To: "Fan Jianmiao" Sent: Saturday, April 07, 2001 6:59 AM Subject: Re: CCL:Error of Gaussian 98 Link 1801 > Hi Jim Fan, > > Did anyone ever post back to you on this? The short answer is your basis > set has a linear dependence in it, a typical occurrence (in my experience) > when one uses a Pople style basis set (as you have) with diffuse functions. > I emailed Gaussian about this 6 months ago and they gave a longer version of > what I have told you. But long story short -> remove the diffuse functions > or use a different basis altogether. > > Let me know if you had any other responses, I'm curious if there are other > solutions floating around. > > Respectfully, > > Phillip Matz > matz@wsunix.wsu.edu > From chemistry-request@server.ccl.net Sun Apr 8 10:28:33 2001 Received: from batch14.uni-muenster.de ([128.176.188.112]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f38ESWD01597 for ; Sun, 8 Apr 2001 10:28:32 -0400 Received: from asterix.uni-muenster.de (ASTERIX.UNI-MUENSTER.DE [128.176.188.90]) by batch14.uni-muenster.de (Postfix) with ESMTP id 5411911B8 for ; Sun, 8 Apr 2001 16:28:29 +0200 (MES) Received: from localhost (chan@localhost) by asterix.uni-muenster.de (8.9.3/8.9.3) with ESMTP id QAA206638 for ; Sun, 8 Apr 2001 16:28:29 +0200 X-Authentication-Warning: asterix.uni-muenster.de: chan owned process doing -bs Date: Sun, 8 Apr 2001 16:28:29 +0200 (MES) From: Chun Chung Chan To: CHEMISTRY@ccl.net Subject: Chemical shielding: sigma_d and sigma_p Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All, I know that the division of diamagnetic (sigma_d) and paramagnetic (sigma_p) parts of chemical shielding tensor really depends on the choice of gauge origin, and only sigma_d + sigma_p is gauge invariant. I suppose that there is only one gauge origin for a molecule. Then, is it incorrect to compare the diamagnetic parts of the same nuclei located at different parts of a molecule? In many commercial programmes, we can find the listing of diamagnetic and paramagnetic contributions in GIAO or IGLO calculation. Could anybody please tell me why it remains sensible to list sigma_d and sigma_p separately? When we use GIAO or IGLO to calculate chemical shielding tensor, where is the gauge origin? Furthermore, I have heard that sigma_d is always positive. It seems ok when the nuclear position is chosen as the gauge origin. However, what would happen in a molecule? Is it possible that the sigma_d of a particular nucleus could be negative? I suppose if sigma_d + sigma_p is gauge invariant, I can always find a gauge origin where sigma_d would become negative. Please let me know if I am mistaken. Many thanks for your comments, Jerry ****************************************************************** * Jerry Chun Chung CHAN chan@uni-muenster.de * * Universitaet Muenster * * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * * Schlossplatz 4-7 phone: 0049-251-83-29157 * * D-48149 Muenster * * Germany * ****************************************************************** From chemistry-request@server.ccl.net Sun Apr 8 22:40:56 2001 Received: from iris.sipp.ac.cn ([202.127.25.14]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f392epD05996 for ; Sun, 8 Apr 2001 22:40:55 -0400 Received: from iris.sipp.ac.cn [202.127.25.123] by iris.sipp.ac.cn with ESMTP (SMTPD32-6.04) id A2BBA320370; Mon, 09 Apr 2001 10:47:23 +0800 Sender: user@ccl.net Message-ID: <3AD11282.7B744883@iris.sipp.ac.cn> Date: Mon, 09 Apr 2001 10:38:10 +0900 From: Mao Xiang Organization: iris.sipp.ac.cn X-Mailer: Mozilla 4.51C-SGI [en] (X11; I; IRIX 6.3 IP32) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: interaction of peptide with GSH Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, everyone: Here is a question about peptide. We screened some peptides from a peptide library with GSH, this peptide is about 15 amino acid residues in length. I want to do some modelings about the interaction of the peptides with GSH. I wonder if someone have some experience in this field. Thanks in advance. Regards, mao ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | Xiang Mao | | Lab of Molecular Regulation for Microbial Secondary Metabolism | | Shanghai institute of Plant Physiology, Academia Sinica | | 300 Fenglin Road, Shanghai, China, 200032 | | Tel: +86-21-64042090-4791 | | Fax: +86-21-64042385 | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~