From chemistry-request@ccl.net Thu Oct 14 19:16:16 2004 Received: from etsuex1.etsu.edu (etsuex1.etsu.edu [151.141.8.103]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9F0GDJk023149 for ; Thu, 14 Oct 2004 19:16:15 -0500 X-MimeOLE: Produced By Microsoft Exchange V6.0.6487.1 Content-Class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C4B24D.D30FCC7C" Subject: BSSE? Date: Thu, 14 Oct 2004 20:27:59 -0400 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: BSSE? Thread-Index: AcSyTdLn0WwtN10GRGC9ONVpaA1udQ== From: "Close, David M." To: X-Spam-Status: No, hits=1.0 required=7.5 tests=HTML_60_70,HTML_MESSAGE 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_001_01C4B24D.D30FCC7C Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable To CCL:=20 =20 I am interested in calculating the Gibbs free energy for some hydrogen bonded structures. I have done the BSSE correction for the interaction energy E(counterpoise) =3D EAB(AB) + EA (A) - EA(AB) + EB(B) - EB(AB), using = the G98 MASSAGE keyword. Now I want to have the BSSE corrected thermodynamic terms from a frequency calculation. Does anyone know how to do this? =20 Regards, Dave Close. ------_=_NextPart_001_01C4B24D.D30FCC7C Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

To CCL:

I am interested in calculating the Gibbs = free energy for some hydrogen bonded structures. I have done the BSSE correction for the interaction energy

E(counterpoise) =3D E_AB(AB) + E_{A =}(A) - E_A(AB) + E_B(B) - E_B(AB), using the G98 MASSAGE keyword. = Now I want to have the BSSE corrected = thermodynamic

terms from a frequency calculation. Does anyone = know how to do this?

Regards, Dave = Close.

------_=_NextPart_001_01C4B24D.D30FCC7C-- From chemistry-request@ccl.net Fri Oct 15 06:45:24 2004 Received: from mail.gmx.net (pop.gmx.net [213.165.64.20]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i9FBjMJk019912 for ; Fri, 15 Oct 2004 06:45:23 -0500 Received: (qmail 12832 invoked by uid 0); 15 Oct 2004 11:57:11 -0000 Received: from 134.28.83.50 by www20.gmx.net with HTTP; Fri, 15 Oct 2004 13:57:11 +0200 (MEST) Date: Fri, 15 Oct 2004 13:57:11 +0200 (MEST) From: "Andreas Heyden" To: chemistry!at!ccl.net MIME-Version: 1.0 Subject: CCL: Landau-Zener formula X-Priority: 3 (Normal) X-Authenticated: #1985513 Message-ID: <6316.1097841431!at!www20.gmx.net> X-Mailer: WWW-Mail 1.6 (Global Message Exchange) X-Flags: 0001 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=1.2 required=7.5 tests=NO_EXPERIENCE 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 trying to approximate the role of intersystem crossing for a reaction mechanism. I use B3LYP-DFT with the TURBOMOLE QM-package. I have heard that I can estimate the spin transition probability with the Landau-Zener formula. In particular it should be possible with this formula to see if the adiabatic assumtion I usually make is correct or not. Can anyone give me some references to this Landau-Zener formula and tell me what I need to use this formula. If possible can anyone even give me a sample calculation. I have no experience with non-adiabaticity, so if you know any review article, please let me know. Many thanks in advance, Andreas Heyden a.heyden!at!gmx.net -- +++ GMX DSL Premiumtarife 3 Monate gratis* + WLAN-Router 0,- EUR* +++ Clevere DSL-Nutzer wechseln jetzt zu GMX: http://www.gmx.net/de/go/dsl From chemistry-request@ccl.net Fri Oct 15 10:01:25 2004 Received: from chemcomp.ca (smtp.chemcomp.com [209.226.194.167]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9FF1OJk005696 for ; Fri, 15 Oct 2004 10:01:25 -0500 Received: from nefertiti ([209.226.194.162]) (authenticated) by chemcomp.ca (8.11.6/8.11.6) with ESMTP id i9FFBND05229; Fri, 15 Oct 2004 11:11:23 -0400 From: "Lisa Subissati" To: Subject: Trinity College Dublin in collaboration with Chemical Computing Group Date: Fri, 15 Oct 2004 11:11:23 -0400 Message-ID: <001f01c4b2c9$62259fa0$a00101c0!at!chemcomp.com> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.4510 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 Importance: Normal Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i9FF1PJk005698 PRESS RELEASE MOE made available to Irish academics in unique National Demo MONTREAL, CA, AND DUBLIN, IRELAND. OCTOBER 15, 2004 - Trinity College Dublin (TCD) is collaborating with Chemical Computing Group (CCG) to provide a three-month trial of molecular simulations software as part of a demonstration of an Irish national facility for high-end scientific computing. CCG s Molecular Operating Environment (MOE), which is a comprehensive software system for computer-assisted drug discovery and life sciences modeling, will be made available on a secure website to eligible Irish academics for download and use for a three-month period, commencing 15th October 2004. Some training material will also be provided. Academics will be encouraged to use and to promulgate use of MOE locally, in order to demonstrate the possibilities for research offered by the availability of such software, and explore potential uses in the area for high-end hardware. The overall purpose of the trial is therefore to demonstrate the feasibility and desirability of widespread availability of such technology, with a view to providing more permanent such arrangements in Ireland in future. The demo is being co-ordinated by Dr Geoff Bradley of the Trinity Centre for High Performance Computing, in collaboration with Dr Graeme Watson of the Department of Chemistry, and Dr. David Lloyd, Hitachi Lecturer and head of the TCD Molecular Design Group in the Department of Biochemistry. We are delighted to be working with Chemical Computing Group on this, said Dr Lloyd, MOE s wide range of applications in the area of biomolecular simulation and drug discovery, coupled with its flexibility of access and onward development capabilities, make it ideal for this sort of distributed use. Underpinning the infrastructure requirements of the national demo is the Trinity Centre for High Performance Computing. Dr. Steve Maginn, Director of Scientific Services at Chemical Computing Group, said The Irish academic community is an ideal size, and Trinity College Dublin is ideally placed to turn the concept of widespread access to computational scientific facilities into a reality. We are very much looking forward to the trial and to continuing to work with Trinity on this on a more permanent basis in future. Further Information: Chemical Computing Group Inc. is a leading provider of computational applications aimed at the drug discovery and design marketplace. CCG's flagship product is the award winning Molecular Operating Environment, which offers visualization, simulation, and methodology development in one package. MOE provides an integrated suite of powerful, yet intuitive chemistry software tools for HTS, Structure Based Design, Molecular modeling and Protein and Homology modeling as well as an embedded programming language for the rapid prototyping of scientific methods. Computational chemists, medicinal chemists and biologists use MOE in pharmaceutical companies, biotechnology companies, and universities worldwide. CCG's headquarters are in Montrial, Canada, with offices in Kvln, Germany and Cambridge, UK. For more information, visit www.chemcomp.com or send E-mail to info!at!chemcomp.com. In Asia, MOE is distributed by Ryoka Systems. Please visit www.rsi.co.jp/science.html or send E-mail to goto!at!cubs.bio.rsi.co.jp for more information. For more information see http://demo.tchpc.tcd.ie ---------------------------------------------------------------------------- -- Stay current on all CCG news. Visit us at http://www.chemcomp.com Lisa Subissati Marketing Associate Chemical Computing Group 1010 Sherbrooke St. West (Suite 910) Montreal, Quebec H3A 2R7 T: (514) 393-1055 x 43 F: (514) 874-9538 From chemistry-request@ccl.net Fri Oct 15 13:10:30 2004 Received: from web53903.mail.yahoo.com (web53903.mail.yahoo.com [206.190.36.126]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i9FIAPvE026719 for ; Fri, 15 Oct 2004 13:10:26 -0500 Message-ID: <20041015182216.2096.qmail!at!web53903.mail.yahoo.com> Received: from [129.128.136.71] by web53903.mail.yahoo.com via HTTP; Fri, 15 Oct 2004 14:22:16 EDT Date: Fri, 15 Oct 2004 14:22:16 -0400 (EDT) From: "A. Boufarik" Subject: Hydrogen atom in Gaussian To: chemistry!at!ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-858401516-1097864536=:116" X-Spam-Status: No, hits=2.8 required=7.5 tests=FROM_ENDS_IN_NUMS,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 --0-858401516-1097864536=:116 Content-Type: text/plain; charset=us-ascii Greetings all, I am trying to study the hydrogen atom under the presence of a point charge represented by a Gaussian distribution. I am sort of sure that Gaussian-03 has this but I just cannot get the input data file right!! Can any body provide me with the appropriate data file ? Cheers, A. Boufarik --------------------------------- Post your free ad now! Yahoo! Canada Personals --0-858401516-1097864536=:116 Content-Type: text/html; charset=us-ascii

Greetings all,

I am trying to study the hydrogen atom under the presence of a point charge represented by a Gaussian distribution. I am sort of sure that Gaussian-03 has this but I just cannot get the input data file right!!

Can any body provide me with the appropriate data file ?

Cheers,

A. Boufarik

Post your free ad now! Yahoo! Canada Personals
--0-858401516-1097864536=:116-- From chemistry-request@ccl.net Thu Oct 14 23:23:46 2004 Received: from spirit.sparklist.com (spirit.sparklist.com [64.62.197.76]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i9F4NUJk012203 for ; Thu, 14 Oct 2004 23:23:31 -0500 Date: Thu, 14 Oct 2004 21:07:14 -0700 Subject: Nanotech 2005, Abstract & Exhibitor Call To: "chemistry..at..ccl.net" From: "Nano Science and Technology Institute" MIME-Version: 1.0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: 7bit List-Unsubscribe: Reply-To: nanotech..at..nsti.org Message-Id: X-Spam-Status: No, hits=5.7 required=7.5 tests=HTML_70_80, HTML_FONTCOLOR_UNKNOWN,HTML_MESSAGE,HTML_MIME_NO_HTML_TAG, IMPRONONCABLE_1,MIME_HTML_ONLY,MK_BAD_HTML_04,RM_fw_FromIsPhras2, TO_ADDRESS_EQ_REAL autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net

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--- You are currently subscribed to nanotech as: chemistry..at..ccl.net To unsubscribe send a blank email to leave-nanotech-6150305R..at..spirit.sparklist.com From chemistry-request@ccl.net Fri Oct 15 14:53:02 2004 Received: from web53904.mail.yahoo.com (web53904.mail.yahoo.com [206.190.36.214]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i9FJr1bp004385 for ; Fri, 15 Oct 2004 14:53:02 -0500 Message-ID: <20041015200452.14073.qmail|at|web53904.mail.yahoo.com> Received: from [129.128.136.71] by web53904.mail.yahoo.com via HTTP; Fri, 15 Oct 2004 16:04:52 EDT Date: Fri, 15 Oct 2004 16:04:52 -0400 (EDT) From: "A. Boufarik" Subject: Outputing coefficients in density matrix To: "Comp. Chem. List" MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-2146035156-1097870692=:12251" X-Spam-Status: No, hits=2.8 required=7.5 tests=FROM_ENDS_IN_NUMS,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 --0-2146035156-1097870692=:12251 Content-Type: text/plain; charset=us-ascii Hi all, Is there a way make G-03 output the coefficients of the AOs and potentially the density matrix. Thanks for your time and help, A. Boufarik --------------------------------- Post your free ad now! Yahoo! Canada Personals --0-2146035156-1097870692=:12251 Content-Type: text/html; charset=us-ascii

Hi all,

Is there a way make G-03 output the coefficients of the AOs and potentially the density matrix.

Thanks for your time and help,

A. Boufarik

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--0-2146035156-1097870692=:12251--