From cschoi@ccs.sogang.ac.kr Tue Apr 1 00:33:08 1997 Received: from ccs.sogang.ac.kr for cschoi@ccs.sogang.ac.kr by www.ccl.net (8.8.3/950822.1) id AAA03910; Tue, 1 Apr 1997 00:05:48 -0500 (EST) Received: from thomas.sogang.ac.kr by ccs.sogang.ac.kr (8.8.4/Sogang) id OAA24663; Tue, 1 Apr 1997 14:04:53 +0900 (KST) Message-Id: <199704010504.OAA24663@ccs.sogang.ac.kr> From: "=?EUC-KR?B?Q2hlb25nU29uZyBDaG9p?=" To: Subject: [q] program list Date: Tue, 1 Apr 1997 14:07:46 +0900 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-2022-KR Content-Transfer-Encoding: 7bit $)C Dear CCL, I'd like to find some program like that " Johansson ,G., Programs with accession Nos. 6037 and 6038 in IUCR World List of Crystallographic Computer Programs. 2nd ed., 1966" Choi. From jsl@virgil.ruc.dk Tue Apr 1 03:33:17 1997 Received: from emma.ruc.dk for jsl@virgil.ruc.dk by www.ccl.net (8.8.3/950822.1) id CAA05214; Tue, 1 Apr 1997 02:52:46 -0500 (EST) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by emma.ruc.dk (8.8.5/8.8.5) with ESMTP id JAA16667 for ; Tue, 1 Apr 1997 09:57:49 +0200 (MET DST) Received: from VIRGIL/MAILQUEUE by virgil.ruc.dk (Mercury 1.21); 1 Apr 97 08:51:53 +0100 Received: from MAILQUEUE by VIRGIL (Mercury 1.21); 1 Apr 97 08:51:43 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@www.ccl.net Date: Tue, 1 Apr 1997 08:51:39 +0100 Subject: CCL:planar pi systems Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: Rudy Gostowski: > As an organic chemist I tend to expect planar pi systems to dominate other > structural influences. > However, when trying to model dimers having severe steric strain between the > monomers I find that the pi systems will be bent. > This is a way to reduce repulsions between the monomers. > My question is should I constrain the pi systems to be planar by setting > the relevant dihedrals ? No, don't constrain the pi-systems to be planar. Pi-systems are quite flexible and can bend and twist without loosing their characteristic conjugative properties. See f.ex. Thulstrup et al., Theor. Chim. Acta 89, 301 (1994). > Does a program such as MOPAC find the true minimum in this case ? This depends on what you mean by "true minimum". MOPAC will find the equilibrium structure consistent with the model Hamiltonian applied. Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Department of Chemistry Phone: +45 46757781 + 2710 Roskilde University (RUC) Fax: +45 46757721 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://frederik.ruc.dk/dis/chem/psos =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From peon@medchem.dfh.dk Tue Apr 1 04:33:11 1997 Received: from danpost.uni-c.dk for peon@medchem.dfh.dk by www.ccl.net (8.8.3/950822.1) id CAA05246; Tue, 1 Apr 1997 02:53:30 -0500 (EST) Received: from medchem.dfh.dk (medchem.dfh.dk [130.225.177.15]) by danpost.uni-c.dk (8.7.5/8.6) with SMTP id JAA03924; Tue, 1 Apr 1997 09:53:29 +0200 (METDST) Received: from [130.225.177.59] (compmac2 [130.225.177.59]) by medchem.dfh.dk (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id LAA29519; Tue, 1 Apr 1997 11:53:02 +0200 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 1 Apr 1997 08:53:29 +0100 To: James Pugh From: peon@medchem.dfh.dk (Per-Ola Norrby) Subject: Re: CCL:G:Graphical Interface for Gaussian Cc: chemistry@www.ccl.net Dear Jim, >If anyone has knowledge of a program that can easily take Gaussian output >and graphically display it, the information would be greatly >appreciated. We do have Spartan v. 4.1.1, but there seems to be >difficulty in using it for this purpose. I can be reached by direct >e-mail at the following address: I'm using Spartan for viewing Gaussian, it works very nicely, I can calculate properties in Spartan based on Gaussian wavefunctions, vibrations etc.. However, I'm NOT trying to convert/submit from inside Spartan, I've created a couple of Unix scripts doing the conversions for me. I have old but functional versions of the scripts on our web page (I'll get around to updating them one day), http://compchem.dfh.dk/QueueScripts.html. The ones you want for conversions are "po_gfile" (Spartan > Gaussian com file) and "po_g2sp" (Gaussian output and checkpoint files > Spartan). Thanks to Joe Leonard who helped me with some critical undocumented Spartan commands. Regards, Per-Ola Norrby ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ * Per-Ola Norrby, Associate Professor * The Royal Danish School of Pharmacy, Dept. of Med. Chem. * Universitetsparken 2, DK 2100 Copenhagen, Denmark * tel. +45-35376777-506, +45-35370850 fax +45-35372209 * Internet: peon@medchem.dfh.dk, http://compchem.dfh.dk/ From wes@orgf1.bmc.uu.se Tue Apr 1 09:33:12 1997 Received: from columba.udac.uu.se for wes@orgf1.bmc.uu.se by www.ccl.net (8.8.3/950822.1) id IAA06865; Tue, 1 Apr 1997 08:44:33 -0500 (EST) Received: from orgf1.bmc.uu.se ([130.238.34.6]) by columba.its.uu.se with SMTP id <6496-25564>; Tue, 1 Apr 1997 15:44:29 +0100 Received: by orgf1.bmc.uu.se (940816.SGI.8.6.9/940406.SGI) id PAA16326; Tue, 1 Apr 1997 15:44:26 +0200 Date: Tue, 1 Apr 1997 15:44:26 +0200 From: wes@orgf1.bmc.uu.se (Wesley Schaal) Message-Id: <199704011344.PAA16326@orgf1.bmc.uu.se> To: pughj@ucs.orst.edu CC: chemistry@www.ccl.net Subject: CCL:G:Graphical Interface for Gaussian Jim, >If anyone has knowledge of a program that can easily take Gaussian output >and graphically display it, the information would be greatly >appreciated. We do have Spartan v. 4.1.1, but there seems to be >difficulty in using it for this purpose. There is a spartan help file covering this problem in detail. See the file "help/Notes/Running_G92" in your Spartan 4.1.1 root. I use the G92 names for G94 files. -- ======================================================================== Wesley Schaal email: wes@orgf1.bmc.uu.se Organic Pharmaceutical Chemistry fax: +46-18-174474 BMC, Uppsala University, Sweden ph: +46-18-174906 From boufer@cennas.nhmfl.gov Tue Apr 1 10:33:13 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id JAA07252; Tue, 1 Apr 1997 09:43:11 -0500 (EST) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id JAA18588 for ; Tue, 1 Apr 1997 09:42:56 -0500 (EST) Date: Tue, 1 Apr 1997 09:42:55 -0500 (EST) From: Ahmed Bouferguene X-Sender: boufer@cennas Reply-To: Ahmed Bouferguene To: chemistry@www.ccl.net Subject: G : Ions - Molecules Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCL'ers, Is there any option in G-92 that allows to calculate the potential (or energy) of a sytem of the form : (Molecule , Ion) where the ion is still far enough to consider that the only forces existing there are of Coulomb type. Besides, if my ion reduces to an electron, is it possible to define such a particle in G-92. I would appreciate your help. Thanks From maricel@stark.udg.es Tue Apr 1 11:33:22 1997 Received: from stark.udg.es for maricel@stark.udg.es by www.ccl.net (8.8.3/950822.1) id KAA07764; Tue, 1 Apr 1997 10:57:53 -0500 (EST) Received: by stark.udg.es (931110.SGI/930416.SGI.AUTO) for chemistry@www.ccl.net id AA29751; Tue, 1 Apr 97 17:04:50 -0800 Date: Tue, 1 Apr 97 17:04:50 -0800 From: maricel@stark.udg.es (Maricel Torrent) Message-Id: <9704020104.AA29751@stark.udg.es> To: chemistry@www.ccl.net Subject: G94, DFT and BQs Dear CCLers, Last week I posted a question about the use of BQs (as defined in Gaussian94) within DFT. Indeed it happened to be a bug in the earlier revisions of G94. Now I've tried using a newer one (D.3) and it works. Special thanks to those who answered. Best regards, Maricel ============================================================================ Original question: Dear CCLers, In Gaussian 94 system (Revision B.3), DFT calculations with BQ's having no basis set fail in link 502 (spurious integrated densities, consistency failure number 2 in CalDSu, etc.). Has anyone already come up against this problem/bug when performing BSSE calculations at DFT level? Do you know how to solve it? Your advice will be very helpful. Thanks in advance, Maricel ============================================================================= And the answers: From: Fernando Vila > >This seems like a divine intervention!!! :-) > >I have had the exactly the same problem in the last weeks. I use Bq to >generate off-centered basis sets and have the same result as you. I tried >the solutions the suggested for g92dft without success. Increased the >quality of the grind, to no avail. > >Espera un poco!! vos trabajas en Girona?! con uno de los Miqueles? Yo soy >un ex estudiante de Oscar Ventura... > >Bueno, sigo. La cuestion es que aumentando la calidad de la grilla no >soluciona nada. Yo creo que mi problema es que estoy calculando aniones >muy difusos, tengo que poner un monton de funciones difusas y eso genera >el problema de integracion. > >Ahora, a vos te puede servir lo siguiente: hace un calculo dft sin las >cargas. Eso deberia converges sin problemas, luego pone las cargas y hace >un Guess=(Read). > >Si se te ocurre alguna otra solucion y me la hicieras llegar, estaria >totalmente agradecido. > >Saludos, Fer. > > >******************************************************************************* >Fernando Vila >Department of Chemistry Voice (412)624-8691 >University of Pittsburgh Fax (412)624-8552 >Box 90 Chevron Science Center E-mail fer@theory6.chem.pitt.edu >Pittsburgh, PA 15260, USA WWW http://www.pitt.edu/~fer >******************************************************************************* > From: lorentzian.com!gaussian.com!fox (Doug Fox) > > This sounds like it is a solved problem in a later revision. If you >want to send me a simple example I can check for sure. In any case the >current version of g94 is Rev. E.1 and it has a number of enhanced features, >CIS direct analytic frequencies, CAS semi-direct frequencies, enhanced >utility functions and a number of new operating systems and hardware >platforms supported along with bug fixes. This version is covered under >your G94 license and you can get an update for a media fee of $200.00 >plus shipping. > > Let me have an example and contact our orders line, info@gaussian.com >or FAX (412)279-2118 if you need a quote for an media update. > > > Douglas J. Fox > Director of Technical Support > help@gaussian.com > ========================================================================= End of summary ========================================================================= -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*- Maricel Torrent _/ _/ _/ _/_/_/_/ Institut de Quimica Computacional _/ _/ _/ _/ Universitat de Girona _/ _/ _/ _/ _/ _/ _/_/ Pl. Hospital, 6 _/ _/ _/ _/ _/ _/ 17071 Girona, CATALONIA (Spain) _/_/_/ _/ _/ _/ _/_/_/_/ Voice +34.72.41.83.58 FAX +34.72.41.83.57 _/ _/_/_/ _/_/_/ WWW: http://stark.udg.es/~maricel/ _/ _/ _/ _/ e-mail: maricel@stark.udg.es _/ _/ _/ _/ _/ _/_/_/ _/_/_/ _/ -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*- From fgonzale@lauca.usach.cl Tue Apr 1 14:33:22 1997 Received: from ralun.usach.cl for fgonzale@lauca.usach.cl by www.ccl.net (8.8.3/950822.1) id OAA09646; Tue, 1 Apr 1997 14:27:43 -0500 (EST) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by ralun.usach.cl (8.7.4/8.7.3) with ESMTP id PAA01627 for ; Wed, 2 Apr 1997 15:31:27 -0400 Received: (from fgonzale@localhost) by lauca.usach.cl (8.6.12/8.6.12) id QAA15367; Tue, 1 Apr 1997 16:29:04 -0400 Date: Tue, 1 Apr 1997 16:29:03 -0400 (CST) From: Fdo Danilo Gonzalez Nilo To: chemistry@www.ccl.net Subject: parameters for Mg2+ Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi!!! Anybody has cvff parameters for Mg2+, or any related references for getting them... Thanks a Lot!!!! Fernando Danilo Gonzalez N. University of Santiago of Chile Faculty of Chemistry and Biology Casilla 40, Correo 33, Santiago, Chile fono: 681 2575 E-mail : fgonzale@lauca.usach.cl fax : (562) 681 2108 danilo@quimbio.usach.cl URL : http://quimbio.usach.cl/~danilo/ *************************************************************************x From berryrj@ml.wpafb.af.mil Tue Apr 1 16:33:18 1997 Received: from nsrhost.ml.wpafb.af.mil for berryrj@ml.wpafb.af.mil by www.ccl.net (8.8.3/950822.1) id PAA10306; Tue, 1 Apr 1997 15:57:50 -0500 (EST) Received: from ml.wpafb.af.mil (cliff.ml.wpafb.af.mil) by nsrhost.ml.wpafb.af.mil with SMTP (1.39.111.2/16.2) id AA208498068; Tue, 1 Apr 1997 15:54:28 -0500 Received: by ml.wpafb.af.mil; id AA15348; Tue, 1 Apr 1997 15:57:49 -0500 Subject: SYMPOSIUM ANNOUNCEMENT To: chemistry@www.ccl.net X-Mailer: MailWorks 2.0-1 From: "berryrj@ml.wpafb.af.mil" Date: Tue, 1 Apr 97 15:57:49 -0500 Message-Id: <970401155749.11356@cliff.ml.wpafb.af.mil> The Center for Computational Modeling of Nonstructural Materials at Wright-Patterson Air Force Base, Dayton, Ohio will host the Third Symposium on Halon Replacements: Kinetic Modeling of Flame Suppression on 22-24 July 1997. The papers will focus on computation-based work on the kinetics of halon and halon alternatives, with experimental work included as necessary for validation of results. Papers will consist of invited and contributed papers and a poster session. The organizing committee for this symposium consists of: Drs. Rajiv Berry and Harvey Paige of the Air Force Research Laboratory Profs. Martin Schwartz and Paul Marshall of the University of North Texas Prof. George Petersson of Wesleyan University Additional information and registration materials for this meeting can be obtained at http://msrc.wpafb.af.mil/msrc/PET/ASC/CCM/workshops/halon/halon.html or by e-mail from paigehl@ml.wpafb.af.mil or berryrj@ml.wpafb.af.mil From eslone@patriot.net Tue Apr 1 16:43:38 1997 Received: from jefferson.patriot.net for eslone@patriot.net by www.ccl.net (8.8.3/950822.1) id PAA10094; Tue, 1 Apr 1997 15:39:30 -0500 (EST) Received: from eric (th-0-47.patriot.net [206.151.9.56]) by jefferson.patriot.net (8.7.4/8.7.3) with SMTP id PAA25715 for ; Tue, 1 Apr 1997 15:37:53 -0500 Message-ID: <334172B4.6864@patriot.net> Date: Tue, 01 Apr 1997 15:40:20 -0500 From: "J. Eric Slone" Reply-To: eslone@patriot.net Organization: Scientific Consulting Services X-Mailer: Mozilla 3.0Gold (Win95; U) MIME-Version: 1.0 To: Computational Chemistry List Subject: WinSmile Plus Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Available now on my homepage (http://www.patriot.net/users/eslone) is a demonstration version of our new program WinSmile Plus. It is limited in that you cannot save or copy data from it. This program converts SMILES <-> 2D/3D Structures, has a subset of MM2 included, can identify and label chiral centers, and can batch-process whole directories of structures easily. It recognizes MDL molfiles on Windows clipboard, and so works seamlessly with ChemWindows, ChemDraw, and ISIS Draw. ___________________________________________________________________ J. Eric Slone Scientific Consulting Services 5500 Holmes Run Parkway, Suite 501 Alexandria, Virginia 22304-2851 Phone: (703) 461-7078 mailto:eslone@patriot.net Fax: (703) 751-6639 http://www.patriot.net/users/eslone ___________________________________________________________________ From boufer@cennas.nhmfl.gov Tue Apr 1 18:33:18 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id SAA11382; Tue, 1 Apr 1997 18:20:20 -0500 (EST) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id SAA21416 for ; Tue, 1 Apr 1997 18:20:21 -0500 (EST) Date: Tue, 1 Apr 1997 18:20:21 -0500 (EST) From: Ahmed Bouferguene X-Sender: boufer@cennas Reply-To: Ahmed Bouferguene To: chemistry@www.ccl.net Subject: G-92 : How to use the CHARGE key-word Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers, I am trying to use the CHARGE key word in G-92 as follows : #CHARGE x,y,z,charge Apparently it is not the right way. I wonder if anybody out there is familiar with such an option. I would appreciate the help. From daizadeh@indigo.ucdavis.edu Tue Apr 1 18:40:43 1997 Received: from indigo.ucdavis.edu for daizadeh@indigo.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id RAA11232; Tue, 1 Apr 1997 17:56:42 -0500 (EST) Received: by indigo.ucdavis.edu (940816.SGI.8.6.9/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id PAA19421; Tue, 1 Apr 1997 15:03:14 -0800 From: "Iraj Daizadeh" Message-Id: <9704011503.ZM19419@indigo.ucdavis.edu> Date: Tue, 1 Apr 1997 15:03:02 -0800 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Hyperchem <-> Sculpt Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. Would anyone know where I may acquire a program which converts files written in hyperchem format to sculpt format and vic\'e versa? Babel does not have that capability. Thanks in advance... Iraj Daizadeh Department of Chemistry University of California Davis, CA 955616