From chemistry-request@ccl.net Thu Jul 15 02:58:12 2004 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6F7wBpT001960 for ; Thu, 15 Jul 2004 02:58:11 -0500 Received: from [136.206.86.70] by hawk.dcu.ie with HTTP; Thu, 15 Jul 2004 09:04:20 +0100 Date: Thu, 15 Jul 2004 09:04:20 +0100 Message-ID: <40E08A77000116B7*at*hawk.dcu.ie> In-Reply-To: <1089839083.40f59feb5cd64*at*webmail.nd.edu> From: "Noel O'Boyle" Subject: RE: CCL:Gaussian output treatment! To: chemistry*at*ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i6F7wCpT001964 Hello Godefroid, Both GaussSum and AOMIX may be used for this problem. See: http://gausssum.sourceforge.net and http:http://www.sg-chem.net/aomix/ Regards, Noel O'Boyle >-- Original Message -- >Date: Wed, 14 Jul 2004 16:04:43 -0500 >From: Jan K Labanowski >To: chemistry*at*ccl.net >Subject: CCL:Gaussian output treatment! > > >----- Forwarded message from Godefroid Gahungu ----- > Date: Wed, 14 Jul 2004 07:51:45 +0200 (CEST) > From: Godefroid Gahungu >Reply-To: ggahungu*at*yahoo.fr > Subject: Gaussian output treatment! > To: jlabanow*at*nd.edu > >My greetings first, > > > > I am a new user of Gaussian program. I was navigating when I saw your >site something >very interesting for from your site. In fact, I was looking for a help with >Guassian 98 >calculation, but haven`t been able to ask my questions to the Users. The >following was my >question: > > From a Single Point calculation or let`s say an structural optimization >out file, >how can I extract or calculate the Percent Compositions (% atomic contribution) >of >Molecular orbitals (e.g for the HOMO and LUMO)? Can any one suggests another >way to >solve this problem? > > Thanks alot for your coming help. > > >--------------------------------- >Criez gratuitement votre Yahoo! Mail avec 100 Mo de stockage ! >Criez votre Yahoo! Mail > >Dialoguez en direct avec vos amis grbce ` Yahoo! Messenger ! >----- End forwarded message ----- > > > >Attachment: unnamed > From chemistry-request@ccl.net Thu Jul 15 15:43:09 2004 Received: from mx5.net.nih.gov (mx5.net.nih.gov [165.112.130.36]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6FKh8F0026862 for ; Thu, 15 Jul 2004 15:43:08 -0500 Received: from mx5.net.nih.gov (localhost [127.0.0.1]) by mx5.net.nih.gov (8.12.10/8.12.8p1) with ESMTP id i6FKnMoQ027952 for ; Thu, 15 Jul 2004 16:49:22 -0400 Received: from pollux.cber.nih.gov (pollux.cber.nih.gov [128.231.52.5]) by mx5.net.nih.gov (8.12.10/8.12.8p1) with ESMTP id i6FKnMm7027931 for ; Thu, 15 Jul 2004 16:49:22 -0400 Date: Thu, 15 Jul 2004 16:49:06 -0400 From: Rick Venable To: chemistry{at}ccl.net Subject: CCL:gauche+ convention, summary Message-ID: ReplyTo: Rick_Venable{at}nih.gov MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=iso-8859-1 X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id i6FKh9F0026866 I got several responses, but this one was the most definitive, and may prove useful to others in similar circumstances. My thanks (and yours) go to Mireille Krier for the references below. +--------------------------------------------------------------+ the IUPAC Goldbook (= IUPAC Compendium of Chemical Terminology) is quite clear about what g+ means => +60 See for definition of gauche : http://www.iupac.org/goldbook/G02593.pdf and for torsion angle: http://www.iupac.org/goldbook/T06406.pdf This is also in accordance with E. L. Eliel, S. H. Wilen, L. N. Mander, Stereochemistry of Organic Compounds., Wiley, New York, 1994. The IUPAC-IUB convention that you probably refering to is IUPAC-IUB Commission on Biochemical Nomenclature. Abbreviations and symbols for the description of the conformation of polypeptide chains. J Mol Biol. 1970 Aug 28;52(1):1-17. Meanwhile there were some corrections released. But there are some recent bioinformatics papers which still reference this paper from 1970. In my opinion , we should not make the difference between a torsion angle of a small molecule and a torsion angle of a macromolecule. We simply should adopt the latest IUPAC recommendations for coherence. Very kind regards, +--------------------------------------------------------------+ Mireille KRIER Bioinformatique du medicament, Equipe 5 du Laboratoire de Pharmacochimie et de la communication cellulaire UMR 7081 ULP-CNRS Faculti de Pharmacie 74, route du Rhin -B.P. 60024 F-67401 Illkirch CEDEX, France +--------------------------------------------------------------+ Rick Venable wrote: > I've been trying to track down references to the convention used to > define the gauche+ torsion state in degrees, and have noted that two > conventions seem to be in use. From what I can infer, > > gauche+ = +60 IUPAC convention > gauche+ = -60 IUPAC-IUB convention > > where the latter is used for biological macromolecules. > > Is this correct? Are there any useful references or web sites which can > elaborate on either or both conventions? Can anyone shed any light on > the history of this dichotomy? =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= Rick Venable 29/500 FDA/CBER/OVRR Biophysics Lab 1401 Rockville Pike HFM-419 Rockville, MD 20852-1448 U.S.A. (301) 496-1905 Rick_Venable{at}nih.gov ALT email: rvenable{at}speakeasy.org ------------------------------------- "Don't blame me, I voted for Kang." Homer =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= From chemistry-request@ccl.net Thu Jul 15 10:29:01 2004 Received: from web41502.mail.yahoo.com (web41502.mail.yahoo.com [66.218.93.85]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i6FFSoNx016784 for ; Thu, 15 Jul 2004 10:28:50 -0500 Message-ID: <20040715153459.26891.qmail:at:web41502.mail.yahoo.com> Received: from [141.223.226.65] by web41502.mail.yahoo.com via HTTP; Thu, 15 Jul 2004 08:34:59 PDT Date: Thu, 15 Jul 2004 08:34:59 -0700 (PDT) From: "ManojKumar T. K." Subject: PCM calculations - transition state structure To: chemistry:at:ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-1583308113-1089905699=:26569" X-Spam-Status: No, hits=3.5 required=7.5 tests=HTML_60_70,HTML_MESSAGE, MK_BAD_HTML_04,MK_YAHOO_REDIR_01,WLS_URI_OPT_150 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --0-1583308113-1089905699=:26569 Content-Type: text/plain; charset=us-ascii Hi all, I have problem with PCM calculations (optimization) of a transition state structure. (b3lyp/6-311++G** solvent=water) When optimizing using Gaussian-03, I am getting following error UA0: Hydrogen 9 is unbound. Keep it explicit at all point on the UA0: potential energy surface to get meaningful results The error is coming with the sphereonH=9 also. It would be a great help for me, if some one can suggest me a solution for this. Sincerely Manojkumar --------------------------------- Do you Yahoo!? New and Improved Yahoo! Mail - Send 10MB messages! --0-1583308113-1089905699=:26569 Content-Type: text/html; charset=us-ascii

Hi all,

 

I have problem with PCM calculations (optimization)

of a transition state structure. (b3lyp/6-311++G** solvent=water)

 

When optimizing using Gaussian-03, I am getting following error

UA0: Hydrogen    9 is unbound. Keep it explicit at all point on the

UA0: potential energy surface to get meaningful results

 

The error is coming with the sphereonH=9 also.

 

It would be a great help for me, if some one can

suggest me a solution for this.

 

Sincerely

 

Manojkumar

Do you Yahoo!?
New and Improved Yahoo! Mail - Send 10MB messages! --0-1583308113-1089905699=:26569-- From chemistry-request@ccl.net Thu Jul 15 11:29:38 2004 Received: from sandmail01.sd.accelrys.com (fw1.sd.accelrys.com [209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6FGTaNx018566 for ; Thu, 15 Jul 2004 11:29:36 -0500 In-Reply-To: To: Rick_Venable/at/nih.gov, CHEMISTRY/at/ccl.net Subject: Re: CCL:gauche+ convention MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Jeff Nauss Date: Thu, 15 Jul 2004 09:35:48 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.0.3|September 18, 2003) at 07/15/2004 09:35:54, Serialize complete at 07/15/2004 09:35:54 Content-Type: multipart/alternative; boundary="=_alternative 005B2AF188256ED2_=" X-Spam-Status: No, hits=1.3 required=7.5 tests=HTML_20_30,HTML_MESSAGE, MK_BAD_HTML_04 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multipart message in MIME format. --=_alternative 005B2AF188256ED2_= Content-Type: text/plain; charset="US-ASCII" Rick, The web site at http://www.chem.qmw.ac.uk/iupac/misc/noGreek/pnuc1.html shows gauche+ as being +60 degrees. But it does refer to polynucleotide conformations. The basic IUPAC definition for torsion angles at http://www.chem.qmul.ac.uk/iupac/stereo/TZ.html only states: "The synperiplanar conformation is also known as the syn- or cis-conformation; antiperiplanar as anti or trans and synclinal as gauche or skew." I think this is for more general situations and I would interpret this as being gauche+ being +60 degrees. Consequently -60 degrees (or 300 degrees) is gauche -. Hope this helps, Jeff -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 9685 Scranton Road San Diego, CA 92121-1761 Phone: 858-799-5555 Fax: 858-799-5100 E-mail: jnauss/at/accelrys.com http://www.accelrys.com/training Rick Venable Sent by: "Computational Chemistry List" 07/14/2004 06:13 PM Please respond to Rick_Venable/at/nih.gov To chemistry/at/ccl.net cc Subject CCL:gauche+ convention I've been trying to track down references to the convention used to define the gauche+ torsion state in degrees, and have noted that two conventions seem to be in use. From what I can infer, gauche+ = +60 IUPAC convention gauche+ = -60 IUPAC-IUB convention where the latter is used for biological macromolecules. Is this correct? Are there any useful references or web sites which can elaborate on either or both conventions? Can anyone shed any light on the history of this dichotomy? Regards, =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= Rick Venable 29/500 FDA/CBER/OVRR Biophysics Lab 1401 Rockville Pike HFM-419 Rockville, MD 20852-1448 U.S.A. (301) 496-1905 Rick_Venable/at/nih.gov ALT email: rvenable/at/speakeasy.org ------------------------------------- "Don't blame me, I voted for Kang." Homer =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= -= 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) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ --=_alternative 005B2AF188256ED2_= Content-Type: text/html; charset="US-ASCII"
Rick,

The web site at http://www.chem.qmw.ac.uk/iupac/misc/noGreek/pnuc1.html shows gauche+ as being +60 degrees.  But it does refer to polynucleotide conformations.

The basic IUPAC definition for torsion angles at http://www.chem.qmul.ac.uk/iupac/stereo/TZ.html only states: "The synperiplanar conformation is also known as the syn- or cis-conformation; antiperiplanar as anti or trans and synclinal as gauche or skew."  I think this is for more general situations and I would interpret this as being gauche+ being +60 degrees.  Consequently  -60 degrees (or 300 degrees) is gauche -.

Hope this helps,
Jeff
--
Jeffrey L. Nauss, Ph.D.
Lead Training Scientist

Accelrys
9685 Scranton Road
San Diego, CA 92121-1761

Phone: 858-799-5555
Fax: 858-799-5100
E-mail: jnauss$at$accelrys.com
http://www.accelrys.com/training


Rick Venable <rvenable$at$pollux.cber.nih.gov>
Sent by: "Computational Chemistry List" <chemistry-request$at$ccl.net>

07/14/2004 06:13 PM
Please respond to
Rick_Venable$at$nih.gov
To
chemistry$at$ccl.net
cc
Subject
CCL:gauche+ convention





I've been trying to track down references to the convention used to
define the gauche+ torsion state in degrees, and have noted that two
conventions seem to be in use.  From what I can infer,

gauche+ = +60                 IUPAC convention
gauche+ = -60                 IUPAC-IUB convention

where the latter is used for biological macromolecules.

Is this correct?  Are there any useful references or web sites which can
elaborate on either or both conventions?  Can anyone shed any light on
the history of this dichotomy?

Regards,

=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=
Rick Venable           29/500
FDA/CBER/OVRR Biophysics Lab
1401 Rockville Pike    HFM-419
Rockville, MD  20852-1448  U.S.A.
(301) 496-1905   Rick_Venable$at$nih.gov
ALT email:  rvenable$at$speakeasy.org
-------------------------------------
"Don't blame me, I voted for Kang."
                        Homer
=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=


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--=_alternative 005B2AF188256ED2_=-- From chemistry-request@ccl.net Thu Jul 15 12:13:40 2004 Received: from caladan.vcu.edu (caladan.vcu.edu [128.172.1.138]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6FHDcNx020202 for ; Thu, 15 Jul 2004 12:13:40 -0500 Received: from mail1.vcu.edu (localhost.localdomain [127.0.0.1]) by caladan.vcu.edu (8.11.6/8.11.6) with ESMTP id i6FHJp303376 for ; Thu, 15 Jul 2004 13:19:51 -0400 Message-Id: <200407151719.i6FHJp303376^at^caladan.vcu.edu> Date: Thu, 15 Jul 2004 13:19:50 -0300 From: Paul Momoh MIME-Version: 1.0 Subject: Modifying basis sets =?iso-8859-1?q?=28primitives?= and =?iso-8859-1?q?contractions=29?= Content-Type: text/plain; charset=iso-8859-1 User-Agent: IMHO/0.98.3 (Webmail for Roxen) To: chemistry^at^ccl.net Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=1.4 required=7.5 tests=RM_st_iso8859,RM_st_iso8859x2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Good afternoon, I am a beginning user. How do I make modifications/changes to basis sets using G98? Or where can I obtain info on this ? I looked at the manual and "Exploring Chemistry...." book but could not find any help. Thanks Paul Momoh. Virginia Commonwealth University P.O. BOX 842006 804 827 1222 From chemistry-request@ccl.net Thu Jul 15 14:21:16 2004 Received: from smtp2.Stanford.EDU (smtp2.Stanford.EDU [171.67.16.125]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6FJLDF0024410 for ; Thu, 15 Jul 2004 14:21:13 -0500 Received: from elaine21.Stanford.EDU (elaine21.Stanford.EDU [171.64.15.86]) by smtp2.Stanford.EDU (8.12.11/8.12.11) with ESMTP id i6FJRORY029807 for ; Thu, 15 Jul 2004 12:27:24 -0700 Received: (from liviu@localhost) by elaine21.Stanford.EDU (8.12.10/8.12.9) id i6FJRK9g003030; Thu, 15 Jul 2004 12:27:20 -0700 (PDT) Date: Thu, 15 Jul 2004 12:27:20 -0700 (PDT) From: Liviu Mihail Mirica To: chemistry)at(ccl.net Subject: Two questions about Gaussian03 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=2.3 required=7.5 tests=FCS_URI_NODOTS,IMPRONONCABLE_1, IMPRONONCABLE_2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, I have two different questions regarding Gaussian03: 1) In Gaussian03W (for Windows), when i try and run a optimization job of a molecule with ~800 basis functions, after about 2-3 optimization cycles i get two error message popup windows with the following messages: "l202.exe:g03w.exe - Application error. The instruction at '0x77f58267' referenced memory at '0x20373429'. The memory could not be read" and "l202.exe:g03w.exe - Application error. The instruction at '0x77f58dc5' referenced memory at '0x20373429'. The memory could not be read" The error is not shown in the log file of the job. I tried changing the max amount of disk space, of memory, but i still get the same error. An optimization test job from the gaussian tests finishes without any problem. 2) The second question: I am trying to use some checkpoint files from G98 for G03. I know i need to convert them into .fchk files in G98 first, and then unfchk them into G03. The first step works fine, yet the second step (fhck -> chk in G03) gives me the following error message: "[root@gb02]# unfchk PPhOinit.fchk PPhOini2.chk Read checkpoint file PPhOinit.fchk Write formatted file PPhOini2.chk Out-of-memory error in routine UFChkC-B (IEnd= 1258 MxCore= 0) Use %mem=7MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e at Thu Jul 15 11:40:16 2004. Segmentation fault" Anyone knows how can I solve these problems? Any help will be appreciated. Thanks. Best, Liviu Mirica Stanford University ************************** Liviu Mihail Mirica tel: 650-497-3188 Escondido Village, 35 B email: liviu)at(leland.stanford.edu Stanford, CA 94305, USA From chemistry-request@ccl.net Thu Jul 15 17:03:31 2004 Received: from mb2i1.ns.pitt.edu (mb2i1.ns.pitt.edu [136.142.185.162]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6FM3UF0030734 for ; Thu, 15 Jul 2004 17:03:30 -0500 Received: from CONVERSION-DAEMON by pitt.edu (PMDF V5.2-32 #41462) id <01LCHZSVPOWG000JV9_at_mb2i1.ns.pitt.edu> for chemistry_at_ccl.net; Thu, 15 Jul 2004 18:09:17 EDT Received: from visual1.chem.pitt.edu ([136.142.109.16]) by pitt.edu (PMDF V5.2-32 #41462) with ESMTP id <01LCHZSUIIUA000JRX_at_mb2i1.ns.pitt.edu>; Thu, 15 Jul 2004 18:09:17 -0400 (EDT) Date: Thu, 15 Jul 2004 18:09:15 -0400 From: Kadir Diri Subject: Re: CCL:Modifying basis sets (primitives and contractions) In-reply-to: <200407151719.i6FHJp303376_at_caladan.vcu.edu> To: Paul Momoh Cc: chemistry_at_ccl.net Message-id: <40F7008B.9000204_at_visual1.chem.pitt.edu> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7bit User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en References: <200407151719.i6FHJp303376_at_caladan.vcu.edu> X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi! You will find answers to all your questions in the Gaussian online manual below: http://www.gaussian.com/g_ur/k_gen.htm kadir Paul Momoh wrote: >Good afternoon, >I am a beginning user. How do I make modifications/changes to basis >sets using G98? Or where can I obtain info on this ? I looked at the >manual and "Exploring Chemistry...." book but could not find any help. >Thanks > >Paul Momoh. >Virginia Commonwealth University >P.O. BOX 842006 >804 827 1222 > > >-= 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) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > From chemistry-request@ccl.net Thu Jul 15 16:16:11 2004 Received: from mb2i1.ns.pitt.edu (mb2i1.ns.pitt.edu [136.142.185.162]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6FLG9F0028155 for ; Thu, 15 Jul 2004 16:16:10 -0500 Received: from CONVERSION-DAEMON by pitt.edu (PMDF V5.2-32 #41462) id <01LCHY69XDS0000FKL/at/mb2i1.ns.pitt.edu> for chemistry/at/ccl.net; Thu, 15 Jul 2004 17:22:03 EDT Received: from visual1.chem.pitt.edu ([136.142.109.16]) by pitt.edu (PMDF V5.2-32 #41462) with ESMTP id <01LCHY67O85E000EGD/at/mb2i1.ns.pitt.edu>; Thu, 15 Jul 2004 17:22:01 -0400 (EDT) Date: Thu, 15 Jul 2004 17:21:59 -0400 From: Kadir Diri Subject: Re: CCL:Gaussian Dipole Output In-reply-to: To: Phil Hultin Cc: Computational Chemistry List Message-id: <40F6F577.6060702/at/visual1.chem.pitt.edu> MIME-version: 1.0 Content-type: multipart/alternative; boundary="Boundary_(ID_0pdCD6ksYUoMDmJNbk5IEQ)" User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en References: X-Spam-Status: No, hits=4.5 required=7.5 tests=HTML_30_40,HTML_MESSAGE, HTML_TITLE_EMPTY,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. --Boundary_(ID_0pdCD6ksYUoMDmJNbk5IEQ) Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7bit Hi! As far as I remember, the units in the end of the output used to be atomic units while the previous ones are Debye. Check again to make sure. kadir Phil Hultin wrote: > A colleague asked me why the dipole data in the "archive" portion of a > Gaussian output file is not the same as the dipole data expressed only > a few lines above where all the multipole moments are displayed. I > had to admit that I had not observed this before but on checking all > my output files I see that this is indeed the case. > > Can anyone explain why these entries differ? Is it simply that the > "archive" is not expressed in Debye? If so, what unit is it expressed in? > > Dr. Philip G. Hultin > Associate Professor of Chemistry > University of Manitoba > Winnipeg, MB, Canada R3T 2N2 > (vox) 204-474-9814 > (fax) 204-474-7608 > mailto:hultin/at/cc.umanitoba.ca > http://www.umanitoba.ca/chemistry/ > > --Boundary_(ID_0pdCD6ksYUoMDmJNbk5IEQ) Content-type: text/html; charset=us-ascii Content-transfer-encoding: 7bit Hi! As far as I remember, the units in the end of the output used to be atomic units while the previous ones are Debye. Check again to make sure.
kadir


Phil Hultin wrote:
A colleague asked me why the dipole data in the "archive" portion of a Gaussian output file is not the same as the dipole data expressed only a few lines above where all the multipole moments are displayed.  I had to admit that I had not observed this before but on checking all my output files I see that this is indeed the case.
 
Can anyone explain why these entries differ?  Is it simply that the "archive" is not expressed in Debye?  If so, what unit is it expressed in?

Dr. Philip G. Hultin
Associate Professor of Chemistry
University of Manitoba
Winnipeg, MB, Canada R3T 2N2
(vox) 204-474-9814
(fax) 204-474-7608
mailto:hultin/at/cc.umanitoba.ca
http://www.umanitoba.ca/chemistry/

 
--Boundary_(ID_0pdCD6ksYUoMDmJNbk5IEQ)--