From chemistry-request@server.ccl.net Fri Jun 23 04:21:03 2000 Received: from linus.imcm.cas.cz (Linus.imcm.cas.cz [147.231.77.250]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA20557 for ; Fri, 23 Jun 2000 04:21:03 -0400 Received: from thales (thales.imcm.cas.cz [147.231.77.130]) by linus.imcm.cas.cz (8.9.3/8.9.3) with ESMTP id KAA25094 for ; Fri, 23 Jun 2000 10:12:30 +0200 Message-Id: <200006230812.KAA25094@linus.imcm.cas.cz> From: "Petr Toman" To: chemistry@ccl.net Date: Fri, 23 Jun 2000 10:12:59 +0200 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: CCL: symmetry of wavefunction Reply-to: toman@imc.cas.cz X-Confirm-Reading-To: toman@imc.cas.cz X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12a) Dear CCLers, I am calculating the conformations of transition metal-phthalocyanine complexes (including ions and radicals) by means of Gaussian 98/94. I have a lot of difficulties with the preparing of the initial guess of the wavefunction. If I succeed to prepare a good guess with the full symmetry, the work goes well. (The resulting wavefunction usually has the full symmetry.) Often, if I have worse but symmetrical initial guess, I get after one or several iterations the message Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. or even Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. My question is: Is it possible to preserve the full symmetry during the iteration process? Is it possible to symmetrize the nearly symmetrical resulting wavefunction and use it as a guess for further calculations? Is it possible to change the value PCut ? Thank you in advance for any suggestions. Yours, Petr From chemistry-request@server.ccl.net Fri Jun 23 04:35:32 2000 Received: from mail2.organik.uni-erlangen.de (lesath.chemie.uni-erlangen.de [131.188.127.212]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA20644 for ; Fri, 23 Jun 2000 04:35:31 -0400 Received: from chemie.uni-erlangen.de (xugu [131.188.127.224]) by mail2.organik.uni-erlangen.de (8.8.8/8.1.4-FAU) with ESMTP id KAA27250 for ; Fri, 23 Jun 2000 10:35:21 +0200 (MET DST) Sender: Frank.Oellien@CCC.Chemie.Uni-Erlangen.DE Message-ID: <39532160.FFA06832@chemie.uni-erlangen.de> Date: Fri, 23 Jun 2000 10:35:44 +0200 From: Frank Oellien Organization: Computer-Chemie-Centrum - http://www2.ccc.uni-erlangen.de/ChemVis/ X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: VRML Animation Service Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit ChemVis - News Please excuse duplicate postings. ---------------------------------------------------------- We have now released our new VRML-based on-line service 'VRML Animator for Chemical Structures' which is available at http://www2.chemie.uni-erlangen.de/services/vrmlanim/ Features: - Animation of multi-frame 3D exchange formats (yxz) - Display styles: Ball&Stick, Capped, Spacefill - Show Bond Order (Yes/No) - Play/Stop option - No limit of coordinate frames --------------------------------------------------------- For the visualization of simple chemical exchange formats without dynamics, please use our 'VRML File Creator for Chemical Structures' http://www2.chemie.uni-erlangen.de/services/vrmlcreator/ New Features: - Visualization of complex bonds --------------------------------------------------------- Time-dependent molecular orbital visualization (using VRML and Java) We have developed an on-line demo for the visualization of molecular orbitals during chemical reactions. http://www9.informatik.uni-erlangen.de/Persons/Engel/orbitalanimation/ --------------------------------------------------------- Please visit our other VRML tools, too. http://www2.chemie.uni-erlangen.de/ChemVis/projects.html ChemVis Team http://www2.chemie.uni-erlangen/chemvis/ -- Institute of Organic Chemistry, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-26579 Fax (+49)-(0)9131-85-26566 email: Frank.Oellien@chemie.uni-erlangen.de WWW : http://www2.ccc.uni-erlangen.de/oellien/ http://www2.ccc.uni-erlangen.de/ChemVis/ From chemistry-request@server.ccl.net Fri Jun 23 06:06:22 2000 Received: from mail-c.bcc.ac.uk (mail-c.bcc.ac.uk [144.82.100.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA21044 for ; Fri, 23 Jun 2000 06:06:22 -0400 Received: from socrates-a.ucl.ac.uk by mail-c.bcc.ac.uk with SMTP (Mailer); Fri, 23 Jun 2000 11:05:34 +0100 From: uccatvm Message-Id: <12490.200006231006@socrates-a.ucl.ac.uk> Subject: Re: CCL:BSSE To: chemistry@ccl.net Date: Fri, 23 Jun 2000 11:06:01 +0100 (BST) In-Reply-To: <200006230057.JAA05465@deews1.dent.okayama-u.ac.jp> from "Masao Masamura" at Jun 23, 2000 10:03:24 AM X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Masao, > Can anyone tell me the recent article and review for BSSE ? > There are many articles that deal with one aspect or the other of BSSE. To list a few: - F.B. van Duijneveldt, J.G.C.M. van Duijneveldt-van de Rijdt, and J.H. van Lenthe, Chem. Rev. 94, 1873, 1994 (on counterpoise theory) - S. Simon, M. Duran, J.J. Dannenberg, J. Chem. Phys. 105, 1996 (on geometry optimizations on BSSE-corrected potential energy surfaces). - F.B. van Duijneveldt, "Basis Superposition Error" in "Molecular Interactions" S. Scheiner (ed.), Wiley (1997) - T. van Mourik, A.K. Wilson, K.A. Peterson, D.E. Woon, T.H. Dunning, Jr., Adv. Quant. Chem. 31, 105, 1999 (showing BSSE effects on interaction energies, distances, and frequencies). HTH, Tanja -- ==================================================================== Tanja van Mourik phone University College London work: +44 (0)207-679-4665 Christopher Ingold Laboratories home: +44 (0)1895-259-312 20 Gordon Street e-mail London WC1H 0AJ work: T.vanMourik@ucl.ac.uk United Kingdom home: tanja@netcomuk.co.uk ==================================================================== From chemistry-request@server.ccl.net Fri Jun 23 03:36:01 2000 Received: from qf.ub.es (mar.qf.ub.es [161.116.73.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA20296 for ; Fri, 23 Jun 2000 03:36:00 -0400 Received: from qf.ub.es (barna1.qf.ub.es [161.116.73.190]) by qf.ub.es (8.9.3/8.9.3) with ESMTP id JAA31920; Fri, 23 Jun 2000 09:34:30 +0200 Message-ID: <395320A9.4FA8D26A@qf.ub.es> Date: Fri, 23 Jun 2000 09:32:43 +0100 From: =?iso-8859-1?Q?Ram=F3n=20Say=F3s?= Reply-To: r.sayos@qf.ub.es Organization: Dept. =?iso-8859-1?Q?Qu=EDmica=20F=EDsica?=, Univ. Barcelona To: CHEMISTRY@ccl.net Subject: Re: CCL:BSSE References: <200006230057.JAA05465@deews1.dent.okayama-u.ac.jp> Masao Masamura wrote: > Dear Sir: > > Can anyone tell me the recent article and review for BSSE ? > > Thank you. > > ************************************************* > Ph. D Masao Masamura > Department of Preventive Dentistry > Okayama University Dental School > Shikata-cho 2-5-1, Okayama > Japan > ************************************************* See for example the following papers: * State of the art in counterpoise theory F.B. van Duijneveldt et al. Chem. Rev. 1994, 94, 1873-1885 * Critical evaluation of some computational approaches to the problem of basis set superposition errot M. Gutowski and G. Chatasinski J. Chem. Phys. 1993, 98, 5540-5554 ------------------------------------------------------ Dr. R. Sayos Departament de Quimica Fisica Centre de Recerca en Quimica Teorica Universitat de Barcelona C/ Marti i Franques, 1 08028 BARCELONA (SPAIN) Phone: 34 / 93 / 4021237 Fax: 34 / 93 / 4021231 E-mail: r.sayos@qf.ub.es ------------------------------------------------------ From chemistry-request@server.ccl.net Fri Jun 23 04:39:20 2000 Received: from arnold.chem.uoa.gr (arnold.chem.uoa.gr [195.134.76.50]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA20684 for ; Fri, 23 Jun 2000 04:39:18 -0400 Received: from localhost (jkerk@localhost) by arnold.chem.uoa.gr (8.8.8/8.8.8) with SMTP id LAA17713 for ; Fri, 23 Jun 2000 11:34:16 +0300 (EET DST) Date: Fri, 23 Jun 2000 11:34:16 +0300 (EET DST) From: John Kerkines To: chemistry@ccl.net Subject: Theta_0 values for polyatomics Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear listmembers, In the simple case of a diatomic molecule, we know that the internuclear distance re (well depth) and r0 (zero-point corrected) differ slightly due to the anharmonicity of the potential function. That's why r0 > re. But, you can 'estimate' the difference r0 - re fairly easily. (One can easily see the difference by just looking at the energy vs distance plot). In the most complex case of polyatomics, you have 3N-5 or 3N-6 degrees of freedom. For the simpler case of a bent triatomic molecule as for example H2O, you have a Theta_e angle that you calculate by minimizing the energy, but an experimentalist should be measuring a Theta_0 value. Most of the time, calculations compare their theta_e results with an experimental theta number, whatever its subscript. I know the difference between theta_e and theta_0 should be very small in most triatomics, but sometimes an experiment may report both values, their difference being as much as 1 degree. I want to find out how I can 'correct' a theta_e value I calculate in some level of theory, to theta_0, by incorporating in some way (which one?) the zero-point contributions. As one can see, this is a special case in a big problem which will be more and more evident in the future, as calculations become more and more accurate. To what degree of accuracy are experimental and theoretical results comparable, since 'theory decides what is measurable', but on the other hand we don't really measure EXACTLY the same thing? Regards, Ioannis S.K. Kerkines, MSc PhD Candidate in Physical Chemistry Department of Chemistry University of Athens, Greece Panepistimiopolis Zografou, 157 10 Tel: +301-727-4569, Fax: +301-723-3219 Email: jkerk@arnold.chem.uoa.gr From chemistry-request@server.ccl.net Fri Jun 23 05:23:16 2000 Received: from scsx01.sc.ehu.es (root@scsx01.sc.ehu.es [158.227.150.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA20836 for ; Fri, 23 Jun 2000 05:23:14 -0400 Received: from sq.ehu.es (pobmelat@sqpx44.sq.ehu.es [158.227.108.144]) by scsx01.sc.ehu.es (8.9.3/8.9.1) with ESMTP id LAA28671; Fri, 23 Jun 2000 11:22:57 +0200 (MET DST) Sender: pobmelat@sc.ehu.es Message-ID: <39532CD4.A591CFCA@sq.ehu.es> Date: Fri, 23 Jun 2000 11:24:36 +0200 From: Txema Mercero Reply-To: espa@sq.ehu.es Organization: E.H.U. X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.13 i686) X-Accept-Language: Spanish, es, en MIME-Version: 1.0 To: espa@sq.ehu.es, chemistry@server.ccl.net Subject: ESPA Conference. 2nd Circular Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Colleague, This is the 2nd Circular of the "Electronic Structure: Prediction and Applications" Conference that will be held in Donostia (the Basque name of San Sebastian) from October 4-6, 2000. You will find herein useful information concerning various aspects that might require your attention. Please read it carefully and refer to the web page of the Conference, http://www.sc.ehu.es/espa ,whenever required Conference Site. The Conference will be held at "Miramar Jauregia", a Palace by the sea. All sessions will be held in the same room. Due to the space limitations the organizing committee has set a maximum number of participants of 120 persons. Hence, early registration and payment is strongly recommended. Programme The scientific programme will comprise of 24 invited lectures and two poster sessions, which will cover the following topics 1. Femtosecond dynamics 2. Dielectric Response 3. DFT, including TDDFT 4. Change and Reactivity 5. Molecular Dynamics, Quantum Molecular Dynamics and Quantum Monte Carlo 6. QM/MM, Biochemical applications 7. Clusters 8. Transition Metal Chemistry, including Metallofullerenes 9. Solvent effects and water Full details concerning lectures and speakers may be found at the web page of the conference. Posters Poster sessions will be held on Wednesday evening and Tuesday evening and they are intended to be one central event of the Conference. Attendees are encouraged to profit from the possibilities offered by poster presentations, including informal discussion, format free information exchange and building personal relationships with other colleagues. Posters will be published electronically on the web page of the conference. Therefore, authors can take advantage of the facilities provided by electronic publications. However, we would like to advice authors to observed the following criteria: * The title of the abstract should be concise * The name of the poster presenter should be clearly indicated as marked with an asterisk * References, denoted by superscript numbers in the text, should be listed at the end of the text. * Links to personal or other web pages are welcome and will facilitate the spreading of complementary information. Please submit electronically your poster to the following e-mail address: espa@sq.ehu.es . We will place it at the corresponding spot in the web page of the Conference. Do not hesitate to contact us if you do not feel fully satisfied with the appearance of your poster, we will do our best to meet your expectations. Payment Please follow the instructions given on the front page of the web site of the conference, or alternatively click here http://www.sc.ehu.es/powgep99/dcytp/teoricos/inter/payment.htm . Payment can be only be accepted in Spanish Pesetas or Euros. The registration fee is 30000 Ptas or 181 Euros. Students have a reduced fee of 15000 Ptas or 90 Euros. Special Diet / Disability Participants who require special diets should give details of the diet required to the organizers by a message sent to espa@sq.ehu.es . Similarly, the organizers are willing to assist whether possible with special needs in respect of any disability and requirements should be indicated by a message to espa@sq.ehu.es Accommodation Please visit the conference web page for full information about accommodation in Donostia. Nevertheless, the Conference has agreed with the following three hotels, 1. Hotel Costa Vasca (hcosta@hcosta.tsai.es, Voice: +34-943-211011, Fax:+34-943-212428) 2. Hotel San Sebastian (Voice: +34-943-214400, Fax: +34-943-217299) 3. Hotel Aranzazu ( Voice: +34-943-219077, Fax: +34-943-219050) which are conveniently located within a walking distance from the Conference site, a price of 8000 Ptas (48.2 Euros) , plus 7% VAT for a single room per night including continental breakfast. Attendees are urged to make early reservations. Please contact directly with the hotel. Nevertheless, contact us at espa@sq.ehu.es if you need further help. Meals Donostia is a city of gastronomy. You will find it out once you arrive in the city. However, short meals are also served anywhere. We have counted more that 20 among bars, small restaurants and cantinas within a walking distance from the Conference site. A regular lunch or dinner meal comprises starter, main course and dessert. Bread, water and wine are included in the price, but coffee usually is not. Average price is 1100 Ptas (6.6 Euros). Please visit the conference web page to learn more about this important issue. Banquet We will have a closing banquet as an integral and unseparable part of the conference's activities. It will be held Tuesday 5 October 2000, at 9:00 PM in a restaurant near the Conference site. There will be no extra fee for the banquet, it is included in the registration fee. General information * Cancellations. Applications may be cancelled by Friday 1 September 2000 in which case a partial refund of 75% of fees already paid will be made. It will not be possible to offer any refunds if details of cancellations are received after this date. * Bursaries. A limited number of bursaries are available to students whose attendance cannot be covered by any other source. Anyone wishing to apply should contact either Dr. Andres Arnau (waparpia@sq.ehu.es) or Dr. Ana Arrieta (qoparaya@sq.ehu.es) for an application form as soon as possible. The closing date for returning applications is Monday 31 July 2000. Publication in the Special Issue of the International Journal of Quantum Chemistry Proceedings of the conference will be published as a special issue of the International Journal of Quantum Chemistry. Manuscripts should be submitted in triplicate to the on-site editorial office during the conference, and should follow the standard style of Int. J. Quantum Chem. (see http://www.interscience.wiley.com/jpages/0020-7608/authors.html for details). See you in Donostia. Ana Arrieta Andres Arnau Jesus Ugalde (Local Organizing Committee) From chemistry-request@server.ccl.net Fri Jun 23 12:35:06 2000 Received: from firewall2.cfdrc.com (root@host-208-166-121-13.cfdrc.com [208.166.121.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA24083 for ; Fri, 23 Jun 2000 12:35:05 -0400 Received: from cfdrc.com (dxspc.cfdrc.com [192.77.87.143]) by firewall2.cfdrc.com (8.9.3/8.9.3) with ESMTP id LAA31663 for ; Fri, 23 Jun 2000 11:34:51 -0500 Message-ID: <395391F7.A206A11E@cfdrc.com> Date: Fri, 23 Jun 2000 11:36:07 -0500 From: Debasis Sengupta X-Mailer: Mozilla 4.7 [en] (WinNT; U) X-Accept-Language: en To: chemistry@ccl.net Subject: PM3 performance for Gallium Does any body have experience with the performance of PM3 for Gallium contaning molecules, such as trimethyl Gallium, complexes of Gallium with nitrogen containing molecules etc etc?. Any reference will be helpful. Thanks. ==================================================== Debasis Sengupta, Ph.D (Computational Chemistry) CFD Research Corporation 215, Wynn Drive, Huntsville, AL-35805 Ph: 256-726-4944 Fax: 256-7264806 ==================================================== From chemistry-request@server.ccl.net Fri Jun 23 17:03:54 2000 Received: from post1.inre.asu.edu (post1.inre.asu.edu [129.219.13.100]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA25186 for ; Fri, 23 Jun 2000 17:03:54 -0400 Received: from conversion.post1.inre.asu.edu by asu.edu (PMDF V5.2-31 #33824) id <0FWM00401L6EXC@asu.edu> for chemistry@ccl.net; Fri, 23 Jun 2000 14:03:51 -0700 (MST) Received: from smtp.asu.edu (smtp.asu.edu [129.219.13.92]) by asu.edu (PMDF V5.2-31 #33824) with ESMTP id <0FWM0040LL6ECS@asu.edu> for chemistry@ccl.net; Fri, 23 Jun 2000 14:03:50 -0700 (MST) Received: from samwise.asu.edu (samwise.eas.asu.edu [149.169.26.89]) by smtp.asu.edu (8.9.3/8.9.3) with ESMTP id OAA12473 for ; Fri, 23 Jun 2000 14:03:52 -0700 (MST) Date: Fri, 23 Jun 2000 14:06:11 -0700 From: "Benjamin J. Moritz" Subject: Silane Bonds X-Sender: bmoritz@imap4.asu.edu To: chemistry@ccl.net Message-id: <4.3.1.0.20000623140502.00aef100@imap4.asu.edu> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Version 4.3.1 Content-type: text/plain; charset="us-ascii"; format=flowed I was wondering if anyone would happen to know some references on the bond lengths and angles of silane (SiH4). Thank You Benjamin J. Moritz Arizona State University benjamin.moritz@asu.edu 480-968-3981 (Home) 480-694-4819 (Cell)