From chemistry-request@ccl.net Fri Oct 3 00:02:35 2003 Received: from qpcrkk.chem.tohoku.ac.jp (qpcrkk.chem.tohoku.ac.jp [130.34.112.204]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h9342259021611 for ; Fri, 3 Oct 2003 00:02:03 -0400 Received: (qmail 19548 invoked from network); 3 Oct 2003 12:57:57 +0900 Received: from localhost (HELO qpcrkk.chem.tohoku.ac.jp) (127.0.0.1) by localhost with SMTP; 3 Oct 2003 12:57:57 +0900 Message-ID: <3F7CF3C5.9080609:at:qpcrkk.chem.tohoku.ac.jp> Date: Fri, 03 Oct 2003 12:57:57 +0900 From: HAJGATO Balazs 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: chemistry:at:ccl.net Subject: 2E" state Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=-0.1 required=7.0 tests=USER_AGENT_MOZILLA_UA,X_ACCEPT_LANG version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear CCL-ers, I am trying to calculate the single electron affinity of a molecule in the D3h pont group. The homo of the neutral molacule is E' and the lumo is E". I have calculated the neutral one and the orbital energies are perfect in almost all the cases. But I have problems with the single negative ion. I should be in 2E" state. So I have to use some multi reference method because single reference methods (MP2, CCSD and so on) give broken symmetry. So I tried CAS. I was able to calculate the neutral and the single negative ion and I have perfectly degenerated occupancies. (I used molcas, in Cs symmetry averaged ground and first excited state). But my problem is that I also need some dynamic correlation. I tried to calculate MR-SDCI with molcas (using supersymmetry) with RASSCF and MRCI modules, but I get always wrong occupancies (no degeneracy in energies/occupancies). I also tried to use molpro (version 2000.1) but in case of cas I get wrong occupancies. Using MR-SDCI for the negative ion with the necessary additional reference symmetries I still get wrong occupancies. I also tried ACES2 mr-bw-ccsd method with averaged ground and first excited states but I dont know to much about the mr-bwccsd method and with using diffuse basis set the CCSD dont converge. (and sometimes simply dumps core the program). My question is what kind of onther programs /methods are available to calculate the 2E" state? Is mr-bwccsd is capable to calculate doublet states as well? I see only singlet,triplet, and quintet mr-bwccsd calculations. Any suggestions are welcome. Regards, B. Hajgato From chemistry-request@ccl.net Thu Oct 2 16:56:40 2003 Received: from holomatrix1.neobee.net (holomatrix1.neobee.net [80.74.160.47]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h92Ku659010056 for ; Thu, 2 Oct 2003 16:56:08 -0400 Received: from dialup-bee-ns-63.neobee.net ([80.74.161.63] helo=agnus.yu) by holomatrix1.neobee.net with esmtp (Exim 4.14) id 1A5AUW-00088O-G9 for chemistry$at$ccl.net; Thu, 02 Oct 2003 22:56:04 +0200 Content-Type: text/plain; charset="us-ascii" From: Nikola Kotur Reply-To: kotnik$at$neobee.net To: chemistry$at$ccl.net Subject: Re: CCL:Compiling AutoDock 3.0 on IRIX... Date: Tue, 30 Sep 2003 22:51:39 +0000 User-Agent: KMail/1.4.3 References: <3F783F62.3DE32B26$at$unisi.it> In-Reply-To: <3F783F62.3DE32B26$at$unisi.it> X-OS: GNU/Linux 2.4.19-16mdk X-Comment: Mess With The Best - Die Like The Rest MIME-Version: 1.0 Message-Id: <200309302245.47886.kotnik$at$neobee.net> X-Spam-Status: No, hits=1.5 required=7.0 tests=IN_REP_TO,QUOTED_EMAIL_TEXT,RCVD_IN_OSIRUSOFT_COM, REFERENCES,REPLY_WITH_QUOTES,USER_AGENT_KMAIL, X_OSIRU_OPEN_RELAY version=2.55 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h92Kue59010063 Stefano Forli: > addsol.c: In function `main': > addsol.c:13: warning: return type of `main' is not `int' > > cc-1174 cc: WARNING File = addsol.c, Line = 14 > The variable "i" was declared but never referenced. > > int i, j; > ^ > However, compiled files are produced and are executable in both cases, > but since this is first time I compile a code, I don't know if they are > reliable, and if the error message is critical or not. Those are not errors, those are warnings, and are not critical in any way. There is no need, but if you want to compile without warnings you'd have to make minor changes in addsol.c, which require basic C knowledge. -- Regards, Nikola Kotur. From chemistry-request@ccl.net Thu Oct 2 18:19:08 2003 Received: from alvin.unc.edu.ar (alvin.unc.edu.ar [170.210.248.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h92MIY59011630 for ; Thu, 2 Oct 2003 18:18:35 -0400 Received: from mail.fcq.unc.edu.ar (localhost.localdomain [127.0.0.1]) by alvin.unc.edu.ar (8.11.6/8.11.6) with ESMTP id h92MIVq06643 for ; Thu, 2 Oct 2003 19:18:31 -0300 Received: from localhost (malisa@localhost) by mail.fcq.unc.edu.ar (8.11.2/8.11.2) with ESMTP id h92MCX809099 for ; Thu, 2 Oct 2003 19:12:34 -0300 Date: Thu, 2 Oct 2003 19:12:33 -0300 (ART) From: Malisa Chiappero To: Subject: CCL: Using GEN Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi I should need help about GEN use in gaussian. I try to do some calculation using diferent basis set for different atoms Like this #P rhf/GEN geometry specification C F Cl O 0 6-311+G* **** I 0 SDD or LANL2DZ **** Br 0 6-31+g(d) but the calculations were aborted. It is possible that another keyword or specification we need take into account, or Are they incompatible? Thank you in advance. Malisa From chemistry-request@ccl.net Fri Oct 3 11:45:10 2003 Received: from hubble.deepsea.com (ip67-89-181-114.z181-89-67.customer.algx.net [67.89.181.114]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h93Fid59011309 for ; Fri, 3 Oct 2003 11:44:39 -0400 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-MimeOLE: Produced By Microsoft Exchange V6.0.6249.0 Subject: MD in high school Date: Fri, 3 Oct 2003 08:44:39 -0700 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: MD in high school Thread-Index: AcOJxUFAfHMRCJmmT/ui7vC+EwOeXA== From: "Ray Merewether" To: X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h93FjA59011340 My local high school wants to add some computers to its chemistry program. The current intent is to buy several Apple laptops. I talked to the chemistry teacher this morning about adding a computational chemistry component, and particularly MD visualization, to the curriculum. We are close to the San Diego Supercomputer Center and all of the biotech around Scripps Research Institute, so there is a lot of local talent to draw on. The school board wants to see a committee formed to present justification for the purchase. I am a physicist/EE and only tangentially involved in CC. I've shown IR mode simulations to kids as young as 11 with apparently good comprehension when presented side by side with plastic ball and stick models. What I need from CCL is concise statements of tools that you use now that would have greatly enhanced your high school chemistry experience. Any examples of CC resources being used in high schools would also be useful. Everything from pdb viewers up is fair game. From chemistry-request@ccl.net Fri Oct 3 01:42:02 2003 Received: from kaveri.barc.ernet.in (kaveri.barc.ernet.in [203.197.30.3]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h935fU59024187 for ; Fri, 3 Oct 2003 01:41:30 -0400 Received: from apsara.barc.ernet.in (apsara.barc.ernet.in [192.168.1.21]) by kaveri.barc.ernet.in (Postfix) with ESMTP id E4ED1627E1 for ; Fri, 3 Oct 2003 11:20:06 +0530 (IST) Received: from apsara.barc.ernet.in (apsara.barc.ernet.in [192.168.1.21]) by apsara.barc.ernet.in (8.11.6/8.11.6) with ESMTP id h935h6T23147 for ; Fri, 3 Oct 2003 11:13:06 +0530 Date: Fri, 3 Oct 2003 11:13:06 +0530 (IST) From: "Dr.Tapan K.Ghanty" To: chemistry)at(ccl.net Subject: NICS calculations Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-MailScanner-Information: Please contact the ISP for more information X-MailScanner: Found to be clean X-Spam-Status: No, hits=0.0 required=7.0 tests=USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi Friends, Is there any free software for the calculations of nucleus independent chemical shift (NICS) parameters in the context of aromaticity? With thanks in advance, ----------------------------------- Dr. Tapan Ghanty Theoretical Chemistry Section RC & CD Division, Chemistry Group, Bhabha Atomic Resaerch Centre, Mumbai 400 085, INDIA ------------------------------------ From chemistry-request@ccl.net Fri Oct 3 12:44:19 2003 Received: from front2.chartermi.net (front2.chartermi.net [24.213.60.124]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h93Ghk59013102 for ; Fri, 3 Oct 2003 12:43:47 -0400 Received: from [24.236.135.230] (HELO master.bw01.kressworks.com) by front2.chartermi.net (CommuniGate Pro SMTP 3.5.9a) with ESMTP id 208560941; Fri, 03 Oct 2003 12:43:46 -0400 Content-Type: text/plain; charset="iso-8859-1" From: CCL To: "Ray Merewether" Subject: Re: CCL:MD in high school Date: Fri, 3 Oct 2003 12:34:01 +0000 User-Agent: KMail/1.4.3 References: In-Reply-To: Cc: CHEMISTRY*at*ccl.net MIME-Version: 1.0 Message-Id: <200310031234.01054.ccl*at*kressworks.com> X-Spam-Status: No, hits=-2.2 required=7.0 tests=DATE_IN_PAST_03_06,EMAIL_ATTRIBUTION,IN_REP_TO, QUOTED_EMAIL_TEXT,REFERENCES,REPLY_WITH_QUOTES, USER_AGENT_KMAIL version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h93GiJ59013120 ArgusLab (especially v4 beta) would be an excellent tool for you to use. It combines Molecular Mechanics, Quantum Chemistry, Molecule building and display tools (vibrations, orbitals, electrostatic potential, etc) in an outstanding tool that would be (almost) perfect for your use - it runs on Windows. There is no better tool in this field of study. It would be worth your while to use a Windows machine just so you can use this excellent software. Look here http://www.arguslab.com/ Jim On Friday 03 October 2003 03:44 pm, you wrote: > My local high school wants to add some computers to its chemistry program. > The current intent is to buy several Apple laptops. I talked to the > chemistry teacher this morning about adding a computational chemistry > component, and particularly MD visualization, to the curriculum. We are > close to the San Diego Supercomputer Center and all of the biotech around > Scripps Research Institute, so there is a lot of local talent to draw on. > The school board wants to see a committee formed to present justification > for the purchase. > > I am a physicist/EE and only tangentially involved in CC. I've shown IR > mode simulations to kids as young as 11 with apparently good comprehension > when presented side by side with plastic ball and stick models. What I > need from CCL is concise statements of tools that you use now that would > have greatly enhanced your high school chemistry experience. Any examples > of CC resources being used in high schools would also be useful. > Everything from pdb viewers up is fair game. > > > > -= 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, jkl*at*ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Fri Oct 3 13:15:52 2003 Received: from mail.ncsa.uiuc.edu (mail.ncsa.uiuc.edu [141.142.2.28]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h93HFK59013915 for ; Fri, 3 Oct 2003 13:15:21 -0400 X-Envelope-From: spamidig*at*ncsa.uiuc.edu Received: from gozer.ncsa.uiuc.edu (bi-wireless-33.ncsa.uiuc.edu [141.142.70.33]) by mail.ncsa.uiuc.edu (8.11.6p2/8.11.6) with ESMTP id h93HFJI00617; Fri, 3 Oct 2003 12:15:19 -0500 Message-Id: <5.1.0.14.2.20031003121222.0298e710*at*pop.ncsa.uiuc.edu> X-Sender: spamidig*at*pop.ncsa.uiuc.edu (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Fri, 03 Oct 2003 12:15:14 -0500 To: "Ray Merewether" , From: Sudhakar Pamidighantam Subject: Re: CCL:MD in high school Cc: spamidig*at*ncsa.uiuc.edu, braatz*at*ncsa.uiuc.edu, bievenue*at*shodor.org In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Spam-Status: No, hits=-1.0 required=7.0 tests=EMAIL_ATTRIBUTION,IN_REP_TO version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Did you notice http://chemviz.ncsa.uiuc.edu where there is a host curricular units for high school chemistry through computation. Sudhakar. At 08:44 AM 10/3/2003 -0700, Ray Merewether wrote: >My local high school wants to add some computers to its chemistry >program. The current intent is to buy several Apple laptops. I talked >to the chemistry teacher this morning about adding a computational >chemistry component, and particularly MD visualization, to the >curriculum. We are close to the San Diego Supercomputer Center and all of >the biotech around Scripps Research Institute, so there is a lot of local >talent to draw on. The school board wants to see a committee formed to >present justification for the purchase. > >I am a physicist/EE and only tangentially involved in CC. I've shown IR >mode simulations to kids as young as 11 with apparently good comprehension >when presented side by side with plastic ball and stick models. What I >need from CCL is concise statements of tools that you use now that would >have greatly enhanced your high school chemistry experience. Any examples >of CC resources being used in high schools would also be >useful. Everything from pdb viewers up is fair game. > > > >-= 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, jkl*at*ccl.net (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+