From chemistry-request@ccl.net Sat Jul 26 00:40:34 2003 Received: from cornell.edu (cornell.edu [132.236.56.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6Q4eY47012305 for ; Sat, 26 Jul 2003 00:40:34 -0400 Received: from connie.summerhill (syr-24-58-0-128.twcny.rr.com [24.58.0.128]) by cornell.edu (8.9.3p2/8.9.3) with ESMTP id AAA28490 for ; Sat, 26 Jul 2003 00:40:33 -0400 (EDT) Subject: CCL: Field keyword and Gaussian03 From: Connie Chang To: chemistry-.at.-ccl.net Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Mailer: Ximian Evolution 1.0.8 (1.0.8-10) Date: 26 Jul 2003 00:40:33 -0400 Message-Id: <1059194434.1214.3.camel@connie> Mime-Version: 1.0 Hello again... I have looked at the manual at the Field keyword entry, but I am still confused about what the Field keyword means. I am trying to calculate forces on the atoms in a molecule under the influence of a uniform electric field. I'd like to be able to vary the direction of the uniform electric field. How can I do this? What does an electric dipole field mean? Is this a uniform electric field? To get directions of field other than in purely x, y or z directions; can I just have Field=X+10,Y+10,Z+10? Or is this nonsense? -Connie From chemistry-request@ccl.net Fri Jul 25 18:43:30 2003 Received: from cornell.edu (cornell.edu [132.236.56.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6PMhT47007438 for ; Fri, 25 Jul 2003 18:43:30 -0400 Received: from dopey (dopey.ccmr.cornell.edu [128.84.241.121]) by cornell.edu (8.9.3p2/8.9.3) with SMTP id SAA04144 for ; Fri, 25 Jul 2003 18:43:30 -0400 (EDT) Message-ID: <000c01c352fe$2b7d5230$79f15480.-at-.ccmr.cornell.edu> From: "Connie Chang" To: Subject: CCL: Electric Fields in different directions and Gaussian? Date: Fri, 25 Jul 2003 18:43:29 -0400 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0009_01C352DC.A4589F60" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_0009_01C352DC.A4589F60 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hello -- I'm sorry to be flooding your inboxes with so many Gaussian questions = lately, but I was wondering how I would go about specifying a field in a = direction other than purely in the x, y or z direction. I know that to = impose a field in the x-direction, I can write Field=3DX+100; but what = if I want it in some other direction? Thanks in advance... Connie ------=_NextPart_000_0009_01C352DC.A4589F60 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hello --
 
I'm sorry to be flooding your inboxes = with so many=20 Gaussian questions lately, but I was wondering how I would go about = specifying a=20 field in a direction other than purely in the x, y or z direction.  = I know=20 that to impose a field in the x-direction, I can write Field=3DX+100; = but what if=20 I want it in some other direction?
 
Thanks in advance...
 
Connie
------=_NextPart_000_0009_01C352DC.A4589F60-- From chemistry-request@ccl.net Fri Jul 25 18:10:21 2003 Received: from red.CACheSoftware.com ([12.17.172.66]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6PMAK47006976 for ; Fri, 25 Jul 2003 18:10:21 -0400 Received: from DAVEG-LIFEBOOK.cachesoftware.com (netscreen.cachesoftware.com [12.17.172.74]) by red.CACheSoftware.com (8.11.6/8.9.3/3) with ESMTP id h6PMADk05751; Fri, 25 Jul 2003 15:10:13 -0700 Message-Id: <5.2.1.1.0.20030725145220.02643340.-at-.mail.cachesoftware.com> X-Sender: daveg.-at-.mail.cachesoftware.com (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 5.2.1 Date: Fri, 25 Jul 2003 15:06:41 -0700 To: Yongxing Liu From: David Gallagher Subject: Re: CCL:Latest Experience with PC 3D Display Hardware Cc: chemistry.-at-.ccl.net In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Hi Yongxing, At the last ACS meeting in New Orleans, a "glasses-free" 3D autostereoscopic package was demonstrated with CAChe running on a Windows XP desktop computer. See http://www.cachesoftware.com/pdfs/DDDAutostereoBrochure.pdf. This new autostereoscopic technology will be demonstrated on a Windows laptop computer at the following seminars in August http://www.cachesoftware.com/sem/index.shtml. You can also use it to show PowerPoint presentations and movies in Stereo 3D. The company whose software makes this possible is DDD http://www.ddd.com/ Regards, David Gallagher, CAChe Group, Fujitsu. At 08:53 AM 7/25/2003 -0400, Yongxing Liu wrote: >Hi, > >I am wondering if anyone can share with me your latest experience with PC >(Desktop/Laptop, Windows/Linux) 3D display hardware (Graphics Card, >Glasses and Monitor etc). > >Thanks a lot in advance. > >Yongxing Liu > From chemistry-request@ccl.net Fri Jul 25 18:07:54 2003 Received: from webmail.mta.ca (rash.mta.ca [138.73.1.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6PM7s47006900 for ; Fri, 25 Jul 2003 18:07:54 -0400 Received: from nobody by webmail.mta.ca with local (Exim 4.04) id 19gAjU-0003ng-00 for chemistry[at]ccl.net; Fri, 25 Jul 2003 19:08:12 -0300 Received: from 156.34.191.171 ( [156.34.191.171]) as user kgdct[at]mailserv.mta.ca by webmail.mta.ca with HTTP; Fri, 25 Jul 2003 19:08:12 -0300 Message-ID: <1059170892.3f21aa4cd8dba[at]webmail.mta.ca> Date: Fri, 25 Jul 2003 19:08:12 -0300 From: Katie Doucet To: chemistry[at]ccl.net Subject: ERROR MESSAGE: Connecting fragments in GConA failed. MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-Originating-IP: 156.34.191.171 I was wondering if anyone had come across this error message and if so what the solution is: Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Connecting fragments in GConA failed. Error termination via Lnk1e in /var/local/g98/l101.exe. Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. thanks Katie Doucet From chemistry-request@ccl.net Fri Jul 25 18:00:37 2003 Received: from smtp3.Stanford.EDU (smtp3.Stanford.EDU [171.64.14.172]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6PM0b47006607 for ; Fri, 25 Jul 2003 18:00:37 -0400 Received: (from root@localhost) by smtp3.Stanford.EDU (8.12.9/8.12.9) id h6PM0bw7014647 for chemistry[at]ccl.net; Fri, 25 Jul 2003 15:00:37 -0700 (PDT) Received: from alphahelix (alphahelix.Stanford.EDU [171.64.126.26]) by smtp3.Stanford.EDU (8.12.9/8.12.9) with ESMTP id h6PM0YXg014631; Fri, 25 Jul 2003 15:00:34 -0700 (PDT) Reply-To: From: "Joseph Han" To: "'Connie Chang'" , Subject: RE: Gaussian checkpoint files Date: Fri, 25 Jul 2003 15:00:41 -0700 Keywords: NoHTML Message-ID: <003401c352f8$30fa4160$1a7e40ab[at]Stanford.edu> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.2616 In-Reply-To: <001101c352dd$22496030$79f15480[at]ccmr.cornell.edu> X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4920.2300 Importance: Normal Would entering the initial guess into the input file and using guess=cards work? http://www.gaussian.com/g_ur/k_guess.htm Joseph > Hi -- > > Is there any way to get an initial orbital guess > from a checkpoint > file using Guess=Read and at the same time *not* write to a checkpoint > file? > > > I have many jobs reading from the same checkpoint file and > would rather > not have to make 420 copies of the same large checkpoint file for each > job. > > > Thanks! > Connie > > From chemistry-request@ccl.net Sat Jul 26 04:19:14 2003 Received: from kuzey.cc.boun.edu.tr (kuzey.cc.boun.edu.tr [193.140.192.30]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h6Q8J847018747 for ; Sat, 26 Jul 2003 04:19:12 -0400 Received: (qmail 56164 invoked from network); 26 Jul 2003 08:19:10 -0000 Received: from unknown (HELO kennedy.cc.boun.edu.tr) (193.140.192.10) by 0 with SMTP; 26 Jul 2003 08:19:10 -0000 Received: from saritepe.cc.boun.edu.tr ([193.140.192.31]) by kennedy.cc.boun.edu.tr (SAVSMTP 3.0.0.44) with SMTP id M2003072611194929388 for ; Sat, 26 Jul 2003 11:19:49 +0300 Received: (qmail 43192 invoked by uid 80); 26 Jul 2003 11:24:48 -0000 Received: from bimcs2p4.mam.gov.tr (bimcs2p4.mam.gov.tr [193.140.78.21]) by webmail.boun.edu.tr (IMP) with HTTP for ; Sat, 26 Jul 2003 11:24:48 +0000 Message-ID: <1059218688.3f22650005e6a[at]webmail.boun.edu.tr> Date: Sat, 26 Jul 2003 11:24:48 +0000 From: Kevser Gocmen Topal To: Connie Chang Cc: chemistry[at]ccl.net Subject: Re: CCL:Gaussian checkpoint files References: <001101c352dd$22496030$79f15480[at]ccmr.cornell.edu> In-Reply-To: <001101c352dd$22496030$79f15480[at]ccmr.cornell.edu> MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.1 Hi Connie, I think you should use %no save keyword this way the check point file freshly created will not be written on to the previous one. It should be written after the line stating the check point file I hope this helps Regards, Quoting Connie Chang : > Hi -- > > Is there any way to get an initial orbital guess from a checkpoint file using > Guess=Read and at the same time *not* write to a checkpoint file? > > I have many jobs reading from the same checkpoint file and would rather not > have to make 420 copies of the same large checkpoint file for each job. > > Thanks! > Connie -- Kevser Gocmen Topal Bogazici University Department of Chemistry 34342 Bebek ISTANBUL Phone: +90 2123581540#2379