From chemistry-request@ccl.net Wed Apr 21 06:25:48 2004 Received: from send.it.helsinki.fi (send.it.helsinki.fi [128.214.205.133]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LBPluR007937 for ; Wed, 21 Apr 2004 06:25:48 -0500 Received: from soul.it.helsinki.fi (soul.it.helsinki.fi [128.214.189.108]) by send.it.helsinki.fi (8.12.11/8.12.11) with ESMTP id i3LBQeVY021164; Wed, 21 Apr 2004 14:26:40 +0300 (EEST) Received: from soul.it.helsinki.fi (localhost [127.0.0.1]) by soul.it.helsinki.fi (8.12.10/8.12.10) with ESMTP id i3LBQeaS505329; Wed, 21 Apr 2004 14:26:40 +0300 (EEST) Received: from localhost (mpjohans@localhost) by soul.it.helsinki.fi (8.12.10/8.12.10/Submit) with ESMTP id i3LBQeV5504186; Wed, 21 Apr 2004 14:26:40 +0300 (EEST) X-Authentication-Warning: soul.it.helsinki.fi: mpjohans owned process doing -bs Date: Wed, 21 Apr 2004 14:26:40 +0300 (EEST) From: Mikael Johansson X-X-Sender: mpjohans^at^soul.it.helsinki.fi To: li cc: chemistry^at^ccl.net Subject: Re: CCL:Basis sets for transitional metals In-Reply-To: Message-ID: References: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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 Hello Liu and All! On Wed, 21 Apr 2004, li wrote: > I am using G98 now, and I am trying to get the electronic structure of > CO molecule. By using all the methods implemented in G98, I found that > all the result give a similar result - O gets charges from C and has a > negative charge. This is quite different from the description I found in > books, C should get charge from O and has a negative charge. This makes > me confused. That should not be true. Calculate the dipole moment with some correlated methods, and you should get a negative carbon. HF (with a sufficient basis set) gets it wrong, though. Don't believe in Mulliken charges here! Have a nice day, Mikael J. http://www.helsinki.fi/~mpjohans/ From chemistry-request@ccl.net Wed Apr 21 09:40:43 2004 Received: from hermes2.cf.ac.uk (hermes2.cf.ac.uk [131.251.0.113]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LEeguR016778 for ; Wed, 21 Apr 2004 09:40:42 -0500 Received: from thor.cf.ac.uk ([131.251.0.1]) by hermes2.cf.ac.uk with esmtp (Exim 4.24) id 1BGIuq-0006me-Rd; Wed, 21 Apr 2004 14:41:32 +0000 Received: from localhost (sacjap@localhost) by thor.cf.ac.uk (8.8.8/8.6.12) with ESMTP id PAA17323; Wed, 21 Apr 2004 15:41:32 +0100 (BST) Date: Wed, 21 Apr 2004 15:41:31 +0100 (BST) From: Jamie Platts X-X-Sender: sacjap@thor To: Mikael Johansson cc: li , "" Subject: CCL:CO dipole moment (was Basis sets for transitional metals) In-Reply-To: Message-ID: References: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=1.0 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 Hello Mikael, Liu and all, It's not just Mulliken charges! Any charge partitioning scheme will give a positive C and negative O (except obviously for those constrained to reproduce the dipole such as Merz-Kollman or CHELPG). Thus Atoms-in- Molecules, Natural Population Analysis, Lowdin decomp, etc all agree on the sign, if not the size, of the atomic charges. Bader gives a nice explanation of this apparent anomaly in his book "Atoms in Molecules: A Quantum Theory". Essentially, the C and O electron densities are polarised within their own basins by the charge transfer > from C to O, leading to two contributions (inter- and intra-atomic) to the total dipole moment. CO is a notable case as these are of almost equal magnitude but opposite sign. Hope this helps - Jamie PS A good reference on dipole moments and other properties of CO is: Peterson KA, Dunning TH The CO molecule: The role of basis set and correlation treatment in the calculation of molecular properties J MOL STRUC-THEOCHEM 400: 93-117 JUL 10 1997 On Wed, 21 Apr 2004, Mikael Johansson wrote: > > On Wed, 21 Apr 2004, li wrote: > > I am using G98 now, and I am trying to get the electronic structure of > > CO molecule. By using all the methods implemented in G98, I found that > > all the result give a similar result - O gets charges from C and has a > > negative charge. This is quite different from the description I found in > > books, C should get charge from O and has a negative charge. This makes > > me confused. > > That should not be true. Calculate the dipole moment with some correlated > methods, and you should get a negative carbon. HF (with a sufficient basis > set) gets it wrong, though. Don't believe in Mulliken charges here! > ---------------------------------------------------------- Jamie Platts Dept. of Chemistry Phone: +44 (0) 2920 874950 Cardiff University Email: platts{at}cf.ac.uk P.O. Box 912 FAX: +44 (0) 2920 874030 Cardiff CF10 3TB www.cf.ac.uk/chemy From chemistry-request@ccl.net Wed Apr 21 09:21:20 2004 Received: from mx3.trentu.ca (mx3.trentu.ca [192.75.12.4]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i3LELJuR015974 for ; Wed, 21 Apr 2004 09:21:19 -0500 Received: (qmail 13634 invoked by uid 510); 21 Apr 2004 14:22:13 -0000 Received: from elewars!at!trentu.cA by mx3.trentu.ca by uid 501 with qmail-scanner-1.20rc3 (f-prot: 4.4.1/3.14.11. spamassassin: 2.62. Clear:RC:1:. Processed in 0.024618 secs); 21 Apr 2004 14:22:13 -0000 X-Qmail-Scanner-Mail-From: elewars!at!trentu.cA via mx3.trentu.ca X-Qmail-Scanner: 1.20rc3 (Clear:RC:1:. Processed in 0.024618 secs) Received: from unknown (HELO trentu.cA) (209.42.102.47) by mx3.trentu.ca with SMTP; 21 Apr 2004 14:22:13 -0000 Message-ID: <40868487.3020707!at!trentu.cA> Date: Wed, 21 Apr 2004 10:26:15 -0400 From: Errol Lewars User-Agent: Mozilla/5.0 (Windows; U; WinNT4.0; en-US; rv:1.6) Gecko/20040113 X-Accept-Language: en-us, en MIME-Version: 1.0 To: li , chemistry!at!ccl.net Subject: Re: CCL:Basis sets for transitional metals References: In-Reply-To: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit 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 2004 April 21 Hello, Reproducing the dipole moment of carbon monoxide is a known problem in computational chemistry. See e.g. C. J. Cramer, Essentials of Computational Chemistry, pp. 268-269. The experimental moment is 0.11 D (with C negative, apparently, from molecular beam resonance measurements). An accurate calculation used the DFT B3LYP functional and a big basis set (A. J. Cohen and Y. Tantirungrotechai, Chem Phys Lett, 1999, 299, 465). E. Lewars === li wrote: >Hi! > >I am using G98 now, and I am trying to get the electronic structure of CO molecule. By using all the methods implemented in G98, I found that all the result give a similar result - O gets charges from C and has a negative charge. This is quite different from the description I found in books, C should get charge from O and has a negative charge. This makes me confused. > >What should I do to make a correct calculation of CO? > >I hope that you would not mind giving me some detailed instruction on the calculation. > >Sincerely yours > >Xin, Liu > > > >-= 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 Tue Apr 20 23:23:43 2004 Received: from hotmail.com ([207.68.164.95]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3L4NfuR022411 for ; Tue, 20 Apr 2004 23:23:42 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 20 Apr 2004 21:24:31 -0700 Received: from 210.83.210.9 by sea2-dav38.sea2.hotmail.com with DAV; Wed, 21 Apr 2004 04:24:31 +0000 X-Originating-IP: [210.83.210.9] X-Originating-Email: [liuxin_dut=at=hotmail.com] X-Sender: liuxin_dut=at=hotmail.com From: "li" To: Subject: CCL: CO Charge distribution Date: Wed, 21 Apr 2004 12:26:46 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1409 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 Message-ID: X-OriginalArrivalTime: 21 Apr 2004 04:24:31.0973 (UTC) FILETIME=[8B3B2150:01C42758] X-Spam-Status: No, hits=1.5 required=7.5 tests=MIME_BASE64_TEXT,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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id i3L4NhuR022437 Hi! I am using G98 now, and I am trying to get the electronic structure of CO molecule. By using all the methods implemented in G98, I found that all the result give a similar result - O gets charges from C and has a negative charge. This is quite different from the description I found in books, C should get charge from O and has a negative charge. This makes me confused. What should I do to make a correct calculation of CO? I hope that you would not mind giving me some detailed instruction on the calculation. Sincerely yours Xin, Liu From chemistry-request@ccl.net Wed Apr 21 11:59:26 2004 Received: from web21205.mail.yahoo.com (web21205.mail.yahoo.com [216.136.131.248]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i3LGxPuR022751 for ; Wed, 21 Apr 2004 11:59:25 -0500 Message-ID: <20040421170008.1733.qmail/at/web21205.mail.yahoo.com> Received: from [128.112.141.35] by web21205.mail.yahoo.com via HTTP; Wed, 21 Apr 2004 10:00:08 PDT Date: Wed, 21 Apr 2004 10:00:08 -0700 (PDT) From: Konstantin Kudin Subject: Gaussian03 benchmarks - some numbers To: chemistry/at/ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii 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 Hi there, I recently had to benchmark Gaussian03 on various hardware. I thought I'd share the numbers since this information could be useful to those deciding what hardware to purchase. No absolute timings are given, just the inverse ratios representing relative speeds. The whole document is a bit large, this e-mail contains a short summary while more detailed info could be found at the following link: http://www.princeton.edu/~kkudin/g03_b5_tests_1.txt Hardware list: P20 - Pentium 4 at 2.0 Ghz P36 - Pentium 4 at 3.6 Ghz (overclocked from 3.2(?) with memory bus running at 900Mhz as opposed to the standard 800Mhz) O16 - Opteron242 at 1.6 Ghz O20 - Opteron146 at 2.0 Ghz M16 - Pentium M at 1.6 Ghz, a.k.a. Bania with low(er) power consumption, this is sort of a continuation of Pentium III architecture, test machine was a laptop B13 - Power4 at 1.3 Ghz(?), IBM's cpu found in a ~2 year old Regatta p690 I15 - Itanium2 at 1.5 Ghz with 6 Mb of cache A__ is the arithmetic mean, G__ is the geometric mean For example, taking Opteron at 2.0 Ghz as the reference the arithmetic and geometric means are: P20 P36 O16 O20 M16 B13 I15 A__ 0.60 1.11 0.79 1.00 0.65 0.91 1.80 G__ 0.60 1.10 0.79 1.00 0.65 0.90 1.76 So, on the set of jobs that were run, P36 is roughly 10% faster than O20. Pentium 3.6Ghz is the reference P20 P36 O16 O20 M16 B13 I15 A__ 0.55 1.00 0.72 0.91 0.59 0.82 1.62 G__ 0.54 1.00 0.71 0.91 0.59 0.82 1.59 Itanium 1.5 is the reference P20 P36 O16 O20 M16 B13 I15 A__ 0.35 0.64 0.46 0.59 0.38 0.52 1.00 G__ 0.34 0.63 0.45 0.57 0.37 0.51 1.00 Konstantin __________________________________ Do you Yahoo!? Yahoo! Photos: High-quality 4x6 digital prints for 25" http://photos.yahoo.com/ph/print_splash From chemistry-request@ccl.net Wed Apr 21 13:51:15 2004 Received: from gip2.u-picardie.fr (gip2.u-picardie.fr [193.49.184.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LIpEuR026011 for ; Wed, 21 Apr 2004 13:51:14 -0500 Received: by gip2.u-picardie.fr (Postfix, from userid 33) id 4E93071A1; Wed, 21 Apr 2004 20:52:12 +0200 (CEST) To: chemistry^at^ccl.net Subject: Calculation of an angle Message-ID: <1082573532.4086c2dc45b7a^at^webmail.u-picardie.fr> Date: Wed, 21 Apr 2004 20:52:12 +0200 (CEST) From: FyD 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-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 Dear All, I am looking for an equation to calculate an angle from the cartesian coordinates of the 3 atoms making this angle. Thanks, Francois From chemistry-request@ccl.net Wed Apr 21 10:39:32 2004 Received: from up.univ-mrs.fr (mailup.univ-mrs.fr [147.94.113.16]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LFdVuR019610 for ; Wed, 21 Apr 2004 10:39:31 -0500 Received: from localhost (localhost [127.0.0.1]) by up.univ-mrs.fr (Postfix) with ESMTP id CAB6915E50E for ; Wed, 21 Apr 2004 17:40:22 +0200 (CEST) Received: from up.univ-mrs.fr ([127.0.0.1]) by localhost (mailup.univ-mrs.fr [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 508801-10 for ; Wed, 21 Apr 2004 17:40:22 +0200 (CEST) Received: from up.univ-mrs.fr (unknown [147.94.185.160]) by up.univ-mrs.fr (Postfix) with ESMTP id 687C0123DCA for ; Wed, 21 Apr 2004 17:40:22 +0200 (CEST) Message-ID: <408695EC.9000209!at!up.univ-mrs.fr> Date: Wed, 21 Apr 2004 17:40:28 +0200 From: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= Organization: LCTMM User-Agent: Mozilla/5.0 (X11; U; Linux i686; fr-FR; rv:1.6) Gecko/20040113 X-Accept-Language: fr-fr, en-us, en MIME-Version: 1.0 To: chemistry!at!ccl.net Subject: G03: spin contamination Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-new at up.univ-mrs.fr X-Spam-Status: No, hits=2.0 required=7.5 tests=NO_RDNS,NO_RDNS2,RM_ft_Iso8859 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, I cannot remind the exact meaning of (S**2,0) and (S**2,1) after a correlated unrestricted calculation. Is the first one relative to the HF density while the second one is relative to the "correlated" one ? I'm sure this question was already posted but it seems the CCL archives are not reachable at this time. By the way, another little question: what is the meaning of an S**2 value slightly less than the correct spin-state value, e.g. 0.74995 for a doublet ? Is it only numerical noise ? Thanks. Nicolas -- Dr. Nicolas Ferri Laboratoire de Chimie Thiorique et de Modilisation Moliculaire UMR 6517 - CNRS Universiti de Provence Case 521 - Faculti de Saint-Jirtme Av. Esc. Normandie Niemen 13397 MARSEILLE Cedex 20 (FRANCE) Tel : (+33)4.91.28.27.33 Fax : (+33)4.91.28.87.58 From chemistry-request@ccl.net Wed Apr 21 11:14:38 2004 Received: from smtp.uibk.ac.at (lmr1.uibk.ac.at [138.232.1.142]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LGEauR021277 for ; Wed, 21 Apr 2004 11:14:36 -0500 Received: from chemistry.upatras.gr (yy1-c724.uibk.ac.at [138.232.32.48]) by smtp.uibk.ac.at (8.12.10/8.12.10/F1) with ESMTP id i3LGFGkE028680; Wed, 21 Apr 2004 18:15:16 +0200 Message-ID: <40869E12.7020809!at!chemistry.upatras.gr> Date: Wed, 21 Apr 2004 18:15:14 +0200 From: Demetrios Xenides User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Jamie Platts , mpjohans!at!pcu.helsinki.fi, liuxin_dut!at!hotmail.com, chemistry!at!ccl.net Subject: [Fwd: CCL:CO dipole moment (was Basis sets for transitional metals)] Content-Type: multipart/alternative; boundary="------------080600090800010800020400" X-Spam-Score: -1.9 () HTML_20_30,HTML_MESSAGE,HTML_TAG_EXISTS_TBODY,HTML_TITLE_EMPTY,RCV_SMTP_UIBK X-Scanned-By: MIMEDefang 2.42 at uibk.ac.at X-Spam-Status: No, hits=3.5 required=7.5 tests=HTML_20_30,HTML_MESSAGE, HTML_TAG_EXISTS_TBODY,HTML_TITLE_EMPTY,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 This is a multi-part message in MIME format. --------------080600090800010800020400 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Hallo all, Two more good references on electric properties of carbon monoxide Accurate higher electric multipole moments for carbon monoxide Maroulis, G., Chemical Physics Letters, Feb 2001 Electric Polarizability and Hyperpolarizability of Carbon Monoxide Maroulis, G., J.Phys.Chem., Jan 1996 -------- Original Message -------- Subject: CCL:CO dipole moment (was Basis sets for transitional metals) Date: Wed, 21 Apr 2004 15:41:31 +0100 (BST) From: Jamie Platts To: Mikael Johansson CC: li , "" References: Hello Mikael, Liu and all, It's not just Mulliken charges! Any charge partitioning scheme will give a positive C and negative O (except obviously for those constrained to reproduce the dipole such as Merz-Kollman or CHELPG). Thus Atoms-in- Molecules, Natural Population Analysis, Lowdin decomp, etc all agree on the sign, if not the size, of the atomic charges. Bader gives a nice explanation of this apparent anomaly in his book "Atoms in Molecules: A Quantum Theory". Essentially, the C and O electron densities are polarised within their own basins by the charge transfer > from C to O, leading to two contributions (inter- and intra-atomic) to the total dipole moment. CO is a notable case as these are of almost equal magnitude but opposite sign. Hope this helps - Jamie PS A good reference on dipole moments and other properties of CO is: Peterson KA, Dunning TH The CO molecule: The role of basis set and correlation treatment in the calculation of molecular properties J MOL STRUC-THEOCHEM 400: 93-117 JUL 10 1997 On Wed, 21 Apr 2004, Mikael Johansson wrote: > > On Wed, 21 Apr 2004, li wrote: > > I am using G98 now, and I am trying to get the electronic structure of > > CO molecule. By using all the methods implemented in G98, I found that > > all the result give a similar result - O gets charges from C and has a > > negative charge. This is quite different from the description I found in > > books, C should get charge from O and has a negative charge. This makes > > me confused. > > That should not be true. Calculate the dipole moment with some correlated > methods, and you should get a negative carbon. HF (with a sufficient basis > set) gets it wrong, though. Don't believe in Mulliken charges here! > ---------------------------------------------------------- Jamie Platts Dept. of Chemistry Phone: +44 (0) 2920 874950 Cardiff University Email: platts!at!cf.ac.uk P.O. Box 912 FAX: +44 (0) 2920 874030 Cardiff CF10 3TB www.cf.ac.uk/chemy -= 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) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ --------------080600090800010800020400 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Hallo all,

Two more good references on electric properties of carbon monoxide

Accurate higher electric multipole moments for carbon monoxide
Maroulis, G., Chemical Physics Letters, Feb 2001

Electric Polarizability and Hyperpolarizability of Carbon Monoxide
Maroulis, G., J.Phys.Chem., Jan 1996
-------- Original Message --------
Subject: CCL:CO dipole moment (was Basis sets for transitional metals)
Date: Wed, 21 Apr 2004 15:41:31 +0100 (BST)
From: Jamie Platts <Platts!at!cardiff.ac.uk>
To: Mikael Johansson <mpjohans!at!pcu.helsinki.fi>
CC: li <liuxin_dut!at!hotmail.com>, "" <chemistry!at!ccl.net>
References: <SEA2-DAV72mHjAv5bJV0001c358!at!hotmail.com> <Pine.OSF.4.58.0404211423070.501492!at!soul.it.helsinki.fi> 


  Hello Mikael, Liu and all,

  It's not just Mulliken charges! Any charge partitioning scheme will
give a positive C and negative O (except obviously for those constrained
to reproduce the dipole such as Merz-Kollman or CHELPG). Thus Atoms-in-
Molecules, Natural Population Analysis, Lowdin decomp, etc all agree on
the sign, if not the size, of the atomic charges.

  Bader gives a nice explanation of this apparent anomaly in his book
"Atoms in Molecules: A Quantum Theory". Essentially, the C and O electron
densities are polarised within their own basins by the charge transfer
> from C to O, leading to two contributions (inter- and intra-atomic) to the
total dipole moment. CO is a notable case as these are of almost equal
magnitude but opposite sign.

  Hope this helps - Jamie

PS A good reference on dipole moments and other properties of CO is:

Peterson KA, Dunning TH
The CO molecule: The role of basis set and correlation treatment in the
calculation of molecular properties
J MOL STRUC-THEOCHEM 400: 93-117 JUL 10 1997


On Wed, 21 Apr 2004, Mikael Johansson wrote:
>
> On Wed, 21 Apr 2004, li wrote:
> > I am using G98 now, and I am trying to get the electronic structure of
> > CO molecule. By using all the methods implemented in G98, I found that
> > all the result give a similar result - O gets charges from C and has a
> > negative charge. This is quite different from the description I found in
> > books, C should get charge from O and has a negative charge. This makes
> > me confused.
>
> That should not be true. Calculate the dipole moment with some correlated
> methods, and you should get a negative carbon. HF (with a sufficient basis
> set) gets it wrong, though. Don't believe in Mulliken charges here!
>
----------------------------------------------------------
  Jamie Platts
  Dept. of Chemistry  		Phone: +44 (0) 2920 874950
  Cardiff University 	 	Email: platts!at!cf.ac.uk
  P.O. Box 912 			FAX:   +44 (0) 2920 874030
  Cardiff CF10 3TB 		www.cf.ac.uk/chemy



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Jan Labanowski,  jlabanow!at!nd.edu (read about it on CCL Home Page)
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--------------080600090800010800020400-- From chemistry-request@ccl.net Wed Apr 21 11:14:57 2004 Received: from prserv.net (asmtp1.prserv.net [32.97.166.51]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LGEuuR021312 for ; Wed, 21 Apr 2004 11:14:56 -0500 Received: from goofy (dhcp065-029-074-207.indy.rr.com[65.29.74.207]) by prserv.net (asmtp1) with SMTP id <2004042116155325100kg0s4e> (Authid: jmmckel); Wed, 21 Apr 2004 16:15:53 +0000 Message-ID: <005d01c427c4$5b479e30$6401a8c0@goofy> From: "John McKelvey" To: Subject: Coumarin structures Date: Wed, 21 Apr 2004 12:16:16 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_005A_01C4279A.71E50DA0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-Spam-Status: No, hits=3.5 required=7.5 tests=HTML_50_60,HTML_MESSAGE, RCVD_IN_DYNABLOCK,RCVD_IN_SORBS 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. ------=_NextPart_000_005A_01C4279A.71E50DA0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hello! Can anyone point me to a source that gives even a simple drawing of = Coumarins? In particular I would like to know the makeup of Coumarin = 120, 151, and 334. Many thanks! John McKelvey ------=_NextPart_000_005A_01C4279A.71E50DA0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hello!
 
Can anyone point me to a source that = gives even a=20 simple drawing of Coumarins?  In particular I would like to know = the makeup=20 of Coumarin 120, 151, and 334.
 
Many thanks!
 
John = McKelvey
------=_NextPart_000_005A_01C4279A.71E50DA0-- From chemistry-request@ccl.net Wed Apr 21 14:58:11 2004 Received: from mailbox.syr.edu (mailbox.syr.edu [128.230.18.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LJwAuR028525 for ; Wed, 21 Apr 2004 14:58:10 -0500 Received: from syr.edu (xanthan.esf.edu [149.119.4.13]) by mailbox.syr.edu (8.12.10/8.12.10) with ESMTP id i3LJx3Gu008942; Wed, 21 Apr 2004 15:59:04 -0400 (EDT) Message-ID: <4086D282.7020801(at)syr.edu> Date: Wed, 21 Apr 2004 15:58:58 -0400 From: "William T. Winter" Organization: Cellulose Reseach Foundation@SUNY-ESF 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 MIME-Version: 1.0 To: FyD CC: chemistry(at)ccl.net Subject: Re: CCL:Calculation of an angle References: <1082573532.4086c2dc45b7a(at)webmail.u-picardie.fr> In-Reply-To: <1082573532.4086c2dc45b7a(at)webmail.u-picardie.fr> Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=1.5 required=7.5 tests=HTML_50_60,HTML_MESSAGE, HTML_TITLE_EMPTY,MIME_HTML_ONLY autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net If Atom 2 is the central atom of your angle
You calculate the dot product of the vectors from atom 2 to atoms 1 and 3, divide that result by the magnitude of each of the same two vectors and you have the cosine of the bond angle.  In computing the angle keep in mind that the bond angle lies in the range 0 to 180 degrees.
Bill Winter

FyD wrote:
Dear All,

I am looking for an equation to calculate an angle from the cartesian
coordinates of the 3 atoms making this angle.

Thanks, Francois


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Prof. W.T.Winter                                                                      Tel: 315-470-6876
SUNY-ESF                                                                              FAX: 315-470-6856
Cellulose Research Institute                                                       E-Mail:  wtwinter(at)syr.edu
121 E.C. Jahn Laboratory                                                         http://www.esf.edu/cellulose
Syracuse, NY 13210
From chemistry-request@ccl.net Wed Apr 21 15:47:48 2004 Received: from washington.hamptonu.edu (washington.hamptonu.edu [137.198.11.25]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LKlluR029978 for ; Wed, 21 Apr 2004 15:47:47 -0500 Received: by washington.hamptonu.edu with Internet Mail Service (5.5.2653.19) id ; Wed, 21 Apr 2004 16:55:12 -0400 Message-ID: <9A7848A87116D71185B30090279A6CE382C32B(at)washington.hamptonu.edu> From: NDIP EDMUND To: chemistry(at)ccl.net, "'John McKelvey'" Subject: RE: Coumarin structures Date: Wed, 21 Apr 2004 16:55:08 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain 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 Hi John: Do a search at http://www.chemfinder.com and you'd get your structures. It may be necessary that you register. The registration is so they know who is using their databases. Regards. Edmund Moses N. Ndip, PhD Associate Professor Chemistry Department School of Science Hampton University Hampton, VA 23668 > ---------- > From: John McKelvey > Sent: Wednesday, April 21, 2004 1:16 PM > To: chemistry(at)ccl.net > Subject: CCL:Coumarin structures > > Hello! > > Can anyone point me to a source that gives even a simple drawing of > Coumarins? In particular I would like to know the makeup of Coumarin 120, > 151, and 334. > > Many thanks! > > John McKelvey > From chemistry-request@ccl.net Wed Apr 21 16:58:08 2004 Received: from web40302.mail.yahoo.com (web40302.mail.yahoo.com [66.218.78.81]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i3LLw6uR031892 for ; Wed, 21 Apr 2004 16:58:07 -0500 Message-ID: <20040421215904.84963.qmail|at|web40302.mail.yahoo.com> Received: from [130.14.72.19] by web40302.mail.yahoo.com via HTTP; Wed, 21 Apr 2004 14:59:04 PDT Date: Wed, 21 Apr 2004 14:59:04 -0700 (PDT) From: "Soaring Bear Ph.D." Subject: Re: CCL:Coumarin structures To: John McKelvey , chemistry|at|ccl.net In-Reply-To: <005d01c427c4$5b479e30$6401a8c0@goofy> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net the first two (along with a couple hundred thousand other chem) are at http://chem.sis.nlm.nih.gov/chemidplus/ --- John McKelvey wrote: > Hello! > > Can anyone point me to a source that gives even a > simple drawing of Coumarins? In particular I would > like to know the makeup of Coumarin 120, 151, and > 334. > > Many thanks! > > John McKelvey > ===== Soaring Bear Ph.D. Research Pharmacologist Scientific advisor to health professionals and author of http://HERBMED.org soaringbear|at|yahoo.com http://soaringbear.tripod.com/ http://www.nlm.nih.gov/mesh/bear.html __________________________________ Do you Yahoo!? Yahoo! Photos: High-quality 4x6 digital prints for 25" http://photos.yahoo.com/ph/print_splash From chemistry-request@ccl.net Wed Apr 21 16:23:00 2004 Received: from geranium.noc.ucla.edu (geranium.noc.ucla.edu [169.232.48.11]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LLMxuR030916 for ; Wed, 21 Apr 2004 16:22:59 -0500 Received: from azalea.noc.ucla.edu (azalea.noc.ucla.edu [169.232.47.12]) by geranium.noc.ucla.edu (8.12.11/8.12.11) with ESMTP id i3LLNuXC010273 for ; Wed, 21 Apr 2004 14:23:56 -0700 Received: from ucla.edu (Yang.seas.ucla.edu [128.97.82.197]) (authenticated bits=0) by azalea.noc.ucla.edu (8.12.11/8.12.11) with ESMTP id i3LLNuwt024298 for ; Wed, 21 Apr 2004 14:23:56 -0700 Message-ID: <4086E5EC.4080407{at}ucla.edu> Date: Wed, 21 Apr 2004 14:21:48 -0700 From: Douglas Sievers User-Agent: Mozilla Thunderbird 0.5 (X11/20040208) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry{at}ccl.net Subject: Gaussian 03 on AMD Athlon 64 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Probable-Spam: no X-Spam-Hits: -4.901 X-Scanned-By: vscan.smtp.ucla.edu 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 Hi CCLers, I am planning to build a workstation with an AMD Athlon 64 Processor (3400+ to be specific). My university has a site-license for Gaussian 03, but we do not have the source code (at least I do not believe we do). I have binaries available for Intel and AMD 32-bit architecture under Linux. Supposedly, the Athlon 64 processors can run 32 bit and 64 bit applications. I was wondering if anyone has had experience running 32-bit Gaussian binaries on one of these 64-bit(32-bit compatible) systems. I am not so much worried about optimizing performance of Gaussian, as I am in the operability of GaussView and Gaussian itself. I am planning to run the calculations on a separate cluster, unless they are small or test calculations that could be handled by a single CPU efficiently. Please include what OS you are using in the reply. I would likely choose Fedora Core 1 for AMD64 as my platform, although I am open to suggestions for alternatives. Thank you all! Doug Sievers dsievers{at}ucla.edu From chemistry-request@ccl.net Wed Apr 21 16:56:04 2004 Received: from gip2.u-picardie.fr (gip2.u-picardie.fr [193.49.184.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LLu3uR031824 for ; Wed, 21 Apr 2004 16:56:04 -0500 Received: by gip2.u-picardie.fr (Postfix, from userid 33) id 0292A7575; Wed, 21 Apr 2004 23:57:01 +0200 (CEST) To: chemistry:at:ccl.net Subject: Re: CCL:Calculation of an angle Message-ID: <1082584621.4086ee2de9c62:at:webmail.u-picardie.fr> Date: Wed, 21 Apr 2004 23:57:01 +0200 (CEST) From: FyD References: <1082573532.4086c2dc45b7a:at:webmail.u-picardie.fr> <4086CF0B.2E072731:at:bnpi.com> In-Reply-To: <4086CF0B.2E072731:at:bnpi.com> MIME-Version: 1.0 Content-Type: text/plain Content-Transfer-Encoding: 7bit User-Agent: IMP/PHP IMAP webmail program 2.2.6 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 thanks for all your answer, regards, Francois Return-Path: Message-Id: <5.1.1.6.0.20040415095949.058a1590!at!hermes.cam.ac.uk> Date: Wed, 21 Apr 2004 10:15:24 +0100 To: chemistry!at!ccl.net From: Peter Murray-Rust Subject: Toward a common data and command representation for quantum chemistry Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed On 2004-04-05/6 the UK National eScience Centre and Collaborative Computational Project 1 (CCP1) ran a meeting on "Toward a common data and command representation for quantum chemistry". [I had hoped to post to CCL before but it bounced.] The report of the meeting including presentations is at: http://www.nesc.ac.uk/action/esi/contribution.cfm?Title=394 The meeting, which I found extremely valuable, addressed questions which occur regularly on this list, particularly interoperability between codes and the representation of data in program-independent form. XML was seen as a useful way forward and several presentations emphasised the value of adapting codes to read and write XML. Best P. Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069