From chemistry-request@server.ccl.net Fri Jun 22 04:11:21 2001 Received: from post.webmailer.de ([192.67.198.65]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5M8BK527992 for ; Fri, 22 Jun 2001 04:11:20 -0400 Received: from baaden.biop.ox.ac.uk (baaden.biop.ox.ac.uk [163.1.16.24]) by post.webmailer.de (8.9.3/8.8.7) with ESMTP id KAA14396 for ; Fri, 22 Jun 2001 10:11:19 +0200 (MET DST) Message-Id: <200106220811.KAA14396@post.webmailer.de> X-Mailer: exmh version 2.1.1 10/15/1999 (debian) To: CHEMISTRY@ccl.net Subject: Rasmol for viewing MD trajectories X-image-url: http://crypt.u-strasbg.fr/marc/m-baaden.gif X-url: X-Face: -Nz&SN]%I8g9WFR#/!fe9se!_G_OndNloj@t+6jrGsoZ"z)?an0n P!Nls~*o?u7fy:]1N|^^(KX*uE>Nk{bHaCJ)(hXF~E#5)j.k0n4hgfIzpmn,[VY'\7X:;VOZ\CItIq G!2f8,k2`VLrkXQ:<.3LxEQ'E-;d:A)V# Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Fri, 22 Jun 2001 09:11:19 +0100 From: Marc BAADEN Hi, I am using rasmol for visualizing several of my simulation systems, and have also written a personal user interface performing some common tasks using its TCl interface. I would like to extend this and have a trajectory viewer (eg C program) interact with rasmol by changing the coordinates of the active molecule/system in real time. As far as I could determine from looking at Rasmol's source code, there is no such functionality and one would have to implement it (BTW, for this case using the TCl interface is too slow) I wonder whether anybody might already have done something similar ? Thanks in advance, Marc Baaden -- Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University mailto:baaden@smplinux.de - ICQ# 11466242 - http://www.marc-baaden.de FAX/Voice +49 40333 968508 - Tel: +44 1865 275380 or +33 609 843217 From chemistry-request@server.ccl.net Fri Jun 22 10:49:42 2001 Received: from chi02.unimo.it ([155.185.7.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5MEnf528432 for ; Fri, 22 Jun 2001 10:49:41 -0400 Received: from localhost (ligabue@localhost) by chi02.unimo.it (8.9.3/8.9.3) with ESMTP id RAA27344; Fri, 22 Jun 2001 17:07:00 +0200 Date: Fri, 22 Jun 2001 17:06:59 +0200 (CEST) From: Andrea Ligabue To: Sidney Ramos cc: dalton-users@kjemi.uio.no, chemistry@ccl.net Subject: Re: Problems with Dalton1.0.1 in the RedHat7.1 !?!?! In-Reply-To: <20010621181005.77923.qmail@web11907.mail.yahoo.com> Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii > I hear about problems of Linux with files bigger than > 2.0Gb, this is true? if true, Do you know if this > problem was fix in some Linux version ??? I was quite sure that this problem was solved with the 2.4 krenel generation ... but dosn't seems so ... Andrea ---------------------------------------------------------- There's no honorable way to kill, no gentle way to destroy. There is nothing good in war. Except its ending. -- Abraham Lincoln, "The Savage Curtain", stardate 5906.5 ---------------------------------------------------------- tel +39 059 2055115 From chemistry-request@server.ccl.net Fri Jun 22 10:14:42 2001 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5MEEf527723 for ; Fri, 22 Jun 2001 10:14:41 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id KAA20778; Fri, 22 Jun 2001 10:14:41 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Fri, 22 Jun 2001 10:15:19 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GFC00GAJ4OZ8V@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Fri, 22 Jun 2001 10:10:11 -0400 (EDT) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Fri, 22 Jun 2001 10:14:56 -0400 Content-return: allowed Date: Fri, 22 Jun 2001 10:14:52 -0400 From: "Shobe, Dave" Subject: g98w--convergence of casscf To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629DDAAFE9@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f5MEEg527724 When the CASSCF fails to converge after 64 iterations, what are my options? If CASSCF has a maxcyc option, it's undocumented. Is there an iop one can use? Are other strategies better than simply increasing the # of iterations? --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. From chemistry-request@server.ccl.net Fri Jun 22 07:35:52 2001 Received: from mel.ruc.dk ([130.225.220.27]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5MBZq525843 for ; Fri, 22 Jun 2001 07:35:52 -0400 Received: from smtprelay.ruc.dk (smtprelay.ruc.dk [130.225.220.22]) by mel.ruc.dk (8.9.3/8.9.1) with ESMTP id NAA05546 for ; Fri, 22 Jun 2001 13:35:51 +0200 (MET DST) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtprelay.ruc.dk (8.9.3+Sun/8.9.3) with ESMTP id NAA25891 for ; Fri, 22 Jun 2001 13:15:44 +0200 (MEST) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.44); 22 Jun 01 13:35:51 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.44); 22 Jun 01 13:35:50 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@ccl.net Date: Fri, 22 Jun 2001 13:35:23 +0100 Subject: CCL: CASSCF and degenerate states X-Confirm-Reading-To: "Jens Spanget-Larsen" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <13C242D165FF@virgil.ruc.dk> Dear CCL! I have problems performing a CASSCF calculation on an open shell pi-system with a doubly degenerate ground state (using Gaussian98). Any help? Thanks, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~jsl/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Fri Jun 22 04:49:07 2001 Received: from ribotargets.com ([194.129.39.11]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5M8n6520931 for ; Fri, 22 Jun 2001 04:49:07 -0400 Received: from szilva by echo.ribotargets.com with local (Exim 3.13 #1) id 15DMb1-00072l-00; Fri, 22 Jun 2001 08:47:19 +0000 Date: Fri, 22 Jun 2001 08:47:19 +0000 From: Szilveszter Juhos To: Sidney Ramos Cc: chemistry@ccl.net Subject: Re: CCL:Problems with Dalton1.0.1 in the RedHat7.1 !?!?! Message-ID: <20010622084719.C24297@echo.ribotargets.com> References: <20010621181005.77923.qmail@web11907.mail.yahoo.com> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.2.5i In-Reply-To: <20010621181005.77923.qmail@web11907.mail.yahoo.com>; from magneticdolphin@yahoo.com on Thu, Jun 21, 2001 at 11:10:05AM -0700 > I hear about problems of Linux with files bigger than > 2.0Gb, this is true? if true, Do you know if this Probably you have to make a new kernel (>2.4.0) since as far as I know, the big file support is not default in 2.2 kernels. I expected RH7.1 use 2.4 kernel with bigfile, but seems it is not the case (you can always check your kernel version with the "uname -a" command). Furthermore the limits (man bash /ulimit) can be setincorrectly though it is always unlimited for standard installation. There are two tracer utilities strace and ltrace that can trace your program during run and one can figure out what was going wrong instead debugging, but using them you will need few minutes (if you are lucky) or hours to trace the problem. Hope this helps: Szilva From chemistry-request@server.ccl.net Fri Jun 22 10:50:17 2001 Received: from relay.signaturebio.com ([64.221.211.188]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5MEoH528462 for ; Fri, 22 Jun 2001 10:50:17 -0400 Received: from mail01.signaturebio.com (unknown [10.211.64.250]) by relay.signaturebio.com (Postfix) with ESMTP id 942C1AFFB; Fri, 22 Jun 2001 06:50:03 -0700 (PDT) X-MimeOLE: Produced By Microsoft Exchange V6.0.4417.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: CCG Excellence Awards for Chicago ACS Meeting Date: Fri, 22 Jun 2001 07:50:11 -0700 Message-ID: <30B5508371D165408A68C7DA6B6C4B3F27AC72@mail01.signaturebio.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: CCG Excellence Awards for Chicago ACS Meeting Thread-Index: AcD7KqOkjG5G7S0UTbeyh5lMX5eg8Q== From: "David Spellmeyer" To: Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f5MEoH528463 The American Chemical Society's (ACS) Division of Computers and Chemistry (COMP) and Chemical Computing Group (CCG), are pleased to announce the winners of the CCG Excellence Awards for the Fall ACS National Meeting, to be held in Chicago, IL from August 26-30, 2001. In alphabetical order, the winners are: Caterina Bissantz for the paper entitled "Virtual Screening of Chemical Databases: Application of G-protein Coupled Receptors". Co-authors on the paper are Gerd Folkers and Didier Rognan. Ms. Bissantz is a graduate student in Dr. Folkers' labs in the Department of Applied Bioscience at the ETH in Zurich, Switzerland. Catherine Check for the paper entitled "Augmentation of the LANL2DZ Basis Set Under B3LYP and MP2 Models to Improve Calculated Results for p block Elements". Co-authors on the paper are Thomas M. Gilbert, Lee S. Sunderlin, Timothy O. Faust, John M. Bailey, and Brian J. Wright. Ms. Check is a graduate student in the Physical Chemistry Division at Northern Illinois University in Dekalb, Illinois, working with Drs. Gilbert and Sunderlin. Norge Cruz Hernández for the paper entitled "DFT and Molecular Dynamic Study of the ScN, TiN and VN Materials". Co-author on the paper is Javier Fernández Sanz. Mr. Cruz Hernández is a graduate student in Dr. Fernández Sanz's labs in the Department of Physical Chemistry at Seville University, Spain. Ohyun Kwon for the paper entitled "Theoretical Studies of Main Group Metallocenes". Co-author on the paper is Michael L. McKee. Mr. Kwon is a graduate student in Dr. McKee's labs in the Department of Chemistry at Auburn University in Auburn, Alabama. Nelaine Mora-Diez for the paper entitled "Theoretical Calculations in Atmospheric Chemistry: OH and NO3 Hydrogen-Abstraction Reactions from Aldehydes." Co-authors on the paper are J. Raúl Alvarez-Idaboy, Annik Vivier-Bunge, and Russell J. Boyd. Ms. Mora-Diez is a graduate student in Dr. Boyd's labs in the Department of Chemistry at Dalhousie University in Halifax, Nova Scotia, Canada. The CCG Excellence Awards have been created to stimulate graduate student participation in COMP Division activities (symposia and poster sessions) at ACS National Meetings. Winners will receive a one-year software license of CCG's MOE (Molecular Operating Environment) for their academic research groups, in addition to travel costs associated with attending an ACS National Meeting to present their research. Awardees are chosen on the basis of the quality and significance of the research to be presented and the strength of the supporting materials. Please join us in congratulating the winners of the CCG Excellence Awards for the Chicago ACS Meeting. We will present the awards at the COMP Poster Session (Tuesday Evening in McCormick Place South). Applications for the next round of CCG Excellence Awards will be accepted shortly. Application for these awards is a two-step process. First, one must submit an abstract through the ACS OASYS system for online paper submissions. Secondly, an application for the Award must be submitted to the Treasurer of the COMP division for consideration. Deadlines for these two steps are different to allow graduate students time to compile the additional paperwork needed to complete the application. Deadlines for the 2002 Spring National Meeting to be held in Orlando, FL, will be announced shortly. Online submission of abstracts to the Orlando Meeting will be opened sometime in mid-September and close at midnight eastern time on Monday November 12, 2001. The website will be www.acs.org/meetings/orlando2002. Supporting materials must include an extended 1-2 page abstract for your paper along with a letter of support from your research advisor, a two-page CV and a personal statement. Deadline for supporting information will be announced after the Chicago National Meeting is completed. All graduate students are encouraged to submit applications for the Awards. Students from the same research group are encouraged to apply. Students from research groups that have won awards at previous ACS meetings are also encouraged to submit applications. Awards will be given only to those individuals making presentations, and not co-authors. Send all application materials to: Prof. Curt M. Breneman; Treasurer, ACS COMP Division; RPI Department of Chemistry; 110 8th St.; Troy, NY 12180 ============================ David Spellmeyer Chair (2001), Computers in Chemistry Division of the ACS Chief Scientific Officer, VP Drug Discovery Signature BioScience, Inc. 21124 Cabot Boulevard Hayward, CA 94545-1130 Main: 510-576-2334 FAX: 510-576-2434 Direct: 510-576-2404 dspellmeyer@signaturebio.com From chemistry-request@server.ccl.net Fri Jun 22 05:52:54 2001 Received: from lozen.uit.no ([129.242.5.254]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5M9qr510061 for ; Fri, 22 Jun 2001 05:52:54 -0400 Received: from james.chem.uit.no (james.Chem.Uit.No [129.242.24.111]) by lozen.uit.no (8.11.2/8.11.2) with ESMTP id f5M9qqh01221; Fri, 22 Jun 2001 11:52:52 +0200 (METDST) Received: from localhost (ruud@localhost) by james.chem.uit.no (8.9.3/8.9.3) with ESMTP id LAA609763; Fri, 22 Jun 2001 11:52:43 +0200 (CEST) Date: Fri, 22 Jun 2001 11:52:42 +0200 From: Kenneth Ruud To: Sidney Ramos cc: dalton-users@kjemi.uio.no, chemistry@ccl.net Subject: Re: Problems with Dalton1.0.1 in the RedHat7.1 !?!?! In-Reply-To: <20010621181005.77923.qmail@web11907.mail.yahoo.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id f5M9qt510087 Hi! > > I hear about problems of Linux with files bigger than > 2.0Gb, this is true? if true, Do you know if this > problem was fix in some Linux version ??? > This is a problem of Linux or Dalton ??? > What Can I do? > Any Linux version with the latest 2.4 kernel will have lifted the restriction of 2Gb file sizes. In addition, in the new Dalton 1.2 (due to be released during this weekend) will have a completely new I/O-structure, which allows for automatic splitting of files that become bigger than 2Gb, and this version of the program will thus also work on your Redhat 7.1 Linux system. Best regards, Kenneth _____________________________________________________________________ Kenneth Ruud, Dr.Philos. E-mail : Kenneth.Ruud@chem.uit.no Postdoctoral researcher Telephone : +47 77644061 Department of Chemistry Fax : +47 77644765 University of Tromsř N-9037 Tromsř, NORWAY _____________________________________________________________________ From chemistry-request@server.ccl.net Fri Jun 22 00:22:49 2001 Received: from web4904.mail.yahoo.com ([216.115.106.29]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f5M4Mn508589 for ; Fri, 22 Jun 2001 00:22:49 -0400 Message-ID: <20010622042248.19693.qmail@web4904.mail.yahoo.com> Received: from [66.81.21.32] by web4904.mail.yahoo.com; Thu, 21 Jun 2001 21:22:48 PDT Date: Thu, 21 Jun 2001 21:22:48 -0700 (PDT) From: Sengen Sun Subject: Re: CCL:phase/orbitals To: chemistry@ccl.net In-Reply-To: <3B3287BC.A4CA2265@u.arizona.edu> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii As I received so many responses of disagreements to my last posting, I wish to emphasize again my general points. 1. I am a normal human being, I made a mistake of rough writing. I apologize to people who feel uncomfortable to the writing style of my last message. But I tried hard not to fall in sleep when I made my scientific points there. I have to write these e-mails at night after a long day tiring work. 2. The first point I made was how to define the concept of molecular orbitals. I see them as 3-dimensional spaces to accommodate electrons according to the fundamental physical laws. The concept of molecular orbitals is independent of those mathematical models such as SCF, HFT, DFT, etc. Everybody can define yours if you don't agree. I would give up my view if you have a better definition. 3. SCF, HFT, DFT, etc. are mathematical techniques used to approach the physical reality in approximate ways. What do you think? I apologize for the mistake to call them human tricks. 4. Human eyes will never see single MOs just as we can not see the orbit of the moon or the earth. But they stand due to the natural laws. 5. It is extremely unlikely that those fundamental natural laws change as time passes by. But technologies change fast. It is hard to judge what others can not do just because I can not do, or to judge what can not be done in the future because we can not do right now. The conceptual understanding of the orbital concept based on the fundamental laws is critical. Experiemntal measurements of single MOs should be evaluated case-by-case. 6. Finally, I wish to draw a period to all my points. I wish to see yours. Thanks for discussion. PS: If you respond to this discusion, I think you should address two critical issues based on your views without going too far. 1. What are single MOs or what is the essence of single MOs? 2. What would you think about the experimental efforts on MOs, reject them philosophically? or evaluate them technically? DO NOT just disagree with others while you are not sure about your opinions on these two critical points. --- Maurice Cafiero wrote: > hello: > I would have to (in a way) diagree that the > indistiguishability of > electrons does not supress > the distinguishability of MO's. for all the > electrons in any given > molecule is identical. > When you add, for example, a Ne 2s, 2p0, 2p1, and > 2p-1, what do you get? A > sphere. How are you going to > measure electron/charge density of 2 electrons and > conclude that it looks like > dumbells? > > > -- > Mauricio Cafiero > Doctoral Candidate : Theoretical > and Computational > Quantum Chemistry > Department of Chemistry > University of Arizona > > > __________________________________________________ Do You Yahoo!? Get personalized email addresses from Yahoo! Mail http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Thu Jun 21 19:48:23 2001 Received: from phobos.email.Arizona.EDU (IDENT:root@[128.196.133.165]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5LNmN505919 for ; Thu, 21 Jun 2001 19:48:23 -0400 Received: from u.arizona.edu (128.196.184.158) by phobos.email.Arizona.EDU (5.1.056) (authenticated as mcafiero@email.arizona.edu) id 3B1F829C000FF7C5; Thu, 21 Jun 2001 16:48:15 -0700 Sender: mcafiero@ccl.net Message-ID: <3B3287BC.A4CA2265@u.arizona.edu> Date: Thu, 21 Jun 2001 23:48:12 +0000 From: Maurice Cafiero X-Mailer: Mozilla 4.61 [en] (X11; I; Linux 2.2.13-7mdk i686) X-Accept-Language: en MIME-Version: 1.0 To: Sengen Sun CC: chemistry@ccl.net Subject: Re: CCL:phase/orbitals References: <20010620043033.10121.qmail@web4902.mail.yahoo.com> Content-Type: multipart/alternative; boundary="------------C7FC20B1397FB225125996E8" --------------C7FC20B1397FB225125996E8 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit hello: I would have to (in a way) diagree that the indistiguishability of electrons does not supress the distinguishability of MO's. for all the electrons in any given molecule is identical. When you add, for example, a Ne 2s, 2p0, 2p1, and 2p-1, what do you get? A sphere. How are you going to measure electron/charge density of 2 electrons and conclude that it looks like dumbells? -- Mauricio Cafiero Doctoral Candidate : Theoretical and Computational Quantum Chemistry Department of Chemistry University of Arizona --------------C7FC20B1397FB225125996E8 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit hello:
    I would have to (in a way) diagree that the indistiguishability of electrons does not supress
the distinguishability of MO's.  <r> for all the electrons in any given molecule is identical.
When you add, for example, a Ne 2s, 2p0, 2p1, and 2p-1, what do you get? A sphere. How are you going to
measure electron/charge density of 2 electrons and conclude that it looks like dumbells?
  
-- 
Mauricio Cafiero
Doctoral Candidate : Theoretical
                     and Computational
                     Quantum Chemistry
Department of Chemistry
University of Arizona
  --------------C7FC20B1397FB225125996E8-- From chemistry-request@server.ccl.net Thu Jun 21 20:05:48 2001 Received: from femail13.sdc1.sfba.home.com ([24.0.95.140]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5M05l506237 for ; Thu, 21 Jun 2001 20:05:47 -0400 Received: from C1353359A ([65.4.172.51]) by femail13.sdc1.sfba.home.com (InterMail vM.4.01.03.20 201-229-121-120-20010223) with SMTP id <20010622000538.QZMD23520.femail13.sdc1.sfba.home.com@C1353359A>; Thu, 21 Jun 2001 17:05:38 -0700 Message-ID: <006101c0faaf$6cd40930$33ac0441@sttln1.wa.home.com> From: "Mark A. Thompson" To: "Andrzej A. Jarzecki" , References: Subject: Re: CCL:ARGUS help Date: Thu, 21 Jun 2001 17:08:11 -0700 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 You have found it. ArgusLab is available from http://www.planaria-software.com/ Freely licensed. Enjoy, Mark (shameless plug...) Overview of ArgusLab 2.0 features: -------------------------------------------- 1. Interactive 3D Molecule Builder with: Interactive 3D manipulator Fragment Library Beautify Geometry Automatically Add/Hide/Delete Hydrogens Cut & Paste Supports Multiple-Level Undo/Redo. Multiple Rendering Styles for Atoms and Bonds Geometry Monitors 2. Calculation Types Single-Point Energies Optimize Geometries Electronic Excitation Spectra Self Consistent Reaction Field (SCRF) Solvent Model for Electronic Spectra 3. Molecular Mechanics Universal Force Field (UFF) for the entire periodic table 4. Quantum Mechanics Extended Huckel for entire periodic table MNDO, AM1, and PM3 semi-empirical Hamiltonians ZINDO/s semi-empirical Hamiltonian Restricted and Unrestricted Hartree-Fock SCF 5. File Types: supports XYZ, PDB, and ArgusLab XML file formats. 6. HTML Help 7. No size limitations for molecules or calculations other than available system resources 8. Multi-threaded architecture allows multiple molecules opened simultaneously and running calculations 9. Runs on Windows 98, Windows NT 4.0, Windows 2000 ----- Original Message ----- From: "Andrzej A. Jarzecki" To: Sent: Thursday, June 21, 2001 9:49 AM Subject: CCL:ARGUS help > > I am trying to track down the computational package ARGUS developend by > Mark Thompson. > Does someone know the active site to download this program? > Could someone help? > > Sincerely, > > Andrzej Jarzecki > jarzecki@princeton.edu > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > >