From chemistry-request@ccl.net Mon Nov 17 09:34:09 2003 Received: from f1n1.spenet.wfu.edu (f1n1.sp2net.wfu.edu [152.17.8.11]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAHEXbRW003052 for ; Mon, 17 Nov 2003 09:33:38 -0500 Received: from wfu.edu (salsbufr-PC.computer.wfu.edu [152.17.84.170]) by f1n1.spenet.wfu.edu (8.11.6p2/8.11.6) with ESMTP id hAHEXaT91426 for ; Mon, 17 Nov 2003 09:33:36 -0500 Message-ID: <3FB8DC40.2050003!at!wfu.edu> Disposition-Notification-To: freddie salsbury Date: Mon, 17 Nov 2003 09:33:36 -0500 From: freddie salsbury Organization: Wake Forest University User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 CC: chemistry!at!ccl.net Subject: Re: CCL:Operation on file out of range References: <17210524676.20031115184415!at!joyie.com> In-Reply-To: <17210524676.20031115184415!at!joyie.com> Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=-0.6 required=7.0 tests=IN_REP_TO,MISSING_HEADERS,REFERENCES,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) Hello -- We are using Gaussian 03 with periodic boundary conditions to model an organic material. We would like to do a partial density of states analysis, does anyone know how to obtain the necessary info from gaussian? thanks Fred Salsbury From chemistry-request@ccl.net Mon Nov 17 10:36:37 2003 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAHFa5RW005833 for ; Mon, 17 Nov 2003 10:36:06 -0500 Received: from [136.206.1.18] by hawk.dcu.ie with HTTP; Mon, 17 Nov 2003 15:36:03 +0000 Date: Mon, 17 Nov 2003 15:36:03 +0000 Message-ID: <3F6B7AEB0005398E(at)hawk.dcu.ie> In-Reply-To: <3FB8DC40.2050003(at)wfu.edu> From: "Noel O'Boyle" Subject: RE: CCL:Operation on file out of range To: "freddie salsbury" Cc: chemistry(at)ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=-0.5 required=7.0 tests=IN_REP_TO 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 hAHFabRW005873 Hi Fred, >We are using Gaussian 03 with periodic boundary conditions to model an >organic material. We would like to do a partial density of states >analysis, does anyone know how to obtain the necessary info from gaussian? I have a program, GaussSum, http://gausssum.sourceforge.net, which will do this. If it cannot handle the periodic boundary condition log file, send me the file, and I will add support for PBC log files. Noel Noel O'Boyle Han Vos Research Group School of Chemical Sciences Dublin City University http://www.dcu.ie/~chemist/Staffpages/han_vos.htm From chemistry-request@ccl.net Mon Nov 17 05:09:48 2003 Received: from mailserver.unimi.it (mailserver.unimi.it [159.149.10.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAHA9FRW027028 for ; Mon, 17 Nov 2003 05:09:16 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by mailserver.unimi.it (iPlanet Messaging Server 5.2 Patch 1 (built Aug 19 2002)) with ESMTP id <0HOH00J62QS8J6..at..mailserver.unimi.it> for chemistry..at..ccl.net; Mon, 17 Nov 2003 11:07:24 +0100 (MET) Received: from heisenberg.chimica.unimi.it (heisenberg.chimica.unimi.it [159.149.240.30]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0HOH00KAAORS1J..at..smtp.unimi.it> for chemistry..at..ccl.net; Mon, 17 Nov 2003 10:23:52 +0100 (MET) Received: by heisenberg.chimica.unimi.it (Postfix, from userid 500) id DE3E81883D; Mon, 17 Nov 2003 10:35:54 +0100 (CET) Received: from localhost (localhost [127.0.0.1]) by heisenberg.chimica.unimi.it (Postfix) with ESMTP id 94FA413B95 for ; Mon, 17 Nov 2003 10:35:54 +0100 (CET) Date: Mon, 17 Nov 2003 10:35:53 +0100 (CET) From: Alessandro Contini Subject: imaginary frequencies in cycloaddition's TS To: chemistry..at..ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=ISO-8859-1 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) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id hAHA9mRW027044 Hi, This could be a naive question, but I'd like to ask if is it possible to state if a cycloaddition reaction proceeds by a syncronous or asyncronous mechanism by visual inspection of the TS' imaginary frequency. Any suggestion or litt. ref. will be appreciated. Thanks a lot Alessandro Alessandro Contini, Ph.D. Istituto di Chimica Organica "Alessandro Marchesini" Universit` degli Studi di Milano, Facolt` di Farmacia Via Venezian, 21 20133 Milano Tel. +390250314480 Fax. +390250314476 e-mail alessandro.contini..at..unimi.it From chemistry-request@ccl.net Mon Nov 17 10:03:40 2003 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAHF38RW004333 for ; Mon, 17 Nov 2003 10:03:08 -0500 Received: from [136.206.1.18] by hawk.dcu.ie with HTTP; Mon, 17 Nov 2003 15:03:07 +0000 Date: Mon, 17 Nov 2003 15:03:07 +0000 Message-ID: <3F6B7AEB00053729(at)hawk.dcu.ie> From: "Noel O'Boyle" Subject: Problem with Gaussian PBC calc To: chemistry(at)ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" 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 hAHF3eRW004366 Hello all, I am trying to model a transition metal oxide using Gaussian03's periodic boundary condition (PBC) system. However, the job terminates soon after the route system as follows: CountK=T Total number of k points: 0 CountK=T Total number of k points: 14196 NPDir=3 NMtPBC= 14173 NCelOv= 12617 NCel= 14173 NClECP= 12617 NCelD= 12617 NCelK= 14173 NCelE2= 14173 NClLst= 6308 CellRange= 100.0. One-electron integrals computed using PRISM. ConvLn allocation failure: iend,mxcore= 14380394 5026912 Error termination via Lnk1e in C:\Gaussian\l302.exe at Mon Nov 17 14:39:26 2003. I have tried increasing the number of rwf files: %rwf=a.rwf,2GB,b.rwf,2GB,c.rwf,2GB,d.rwf,2GB,e.rwf,2GB, f.rwf,2GB,g.rwf,2GB,h.rwf,2GB,i.rwf,2GB but that doesn't seem to be the problem as only the first rwf file is full when the calculation terminates. %mem=900MB and MAXDISK is 50000MB (and there's 90GB free on the harddrive). The basis set size is: 80 basis functions,206 primitive gaussians,84 cartesian basis functions 28 alpha electrons 28 beta electrons Anyone any ideas?? Noel O'Boyle From chemistry-request@ccl.net Mon Nov 17 09:38:13 2003 Received: from f1n1.spenet.wfu.edu (f1n1.sp2net.wfu.edu [152.17.8.11]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAHEbgRW003245 for ; Mon, 17 Nov 2003 09:37:42 -0500 Received: from wfu.edu (salsbufr-PC.computer.wfu.edu [152.17.84.170]) by f1n1.spenet.wfu.edu (8.11.6p2/8.11.6) with ESMTP id hAHEbfT17646; Mon, 17 Nov 2003 09:37:41 -0500 Message-ID: <3FB8DD35.6010204(at)wfu.edu> Disposition-Notification-To: freddie salsbury Date: Mon, 17 Nov 2003 09:37:41 -0500 From: freddie salsbury Organization: Wake Forest University User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: freddie salsbury CC: chemistry(at)ccl.net Subject: Parital density of states? References: <17210524676.20031115184415(at)joyie.com> <3FB8DC40.2050003(at)wfu.edu> In-Reply-To: <3FB8DC40.2050003(at)wfu.edu> Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=-1.1 required=7.0 tests=IN_REP_TO,REFERENCES,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) I sent this message with an incorrect subject, so I'm resending it. sorry Fred Hello -- We are using Gaussian 03 with periodic boundary conditions to model an organic material. We would like to do a partial density of states analysis, does anyone know how to obtain the necessary info from gaussian? thanks Fred Salsbury From chemistry-request@ccl.net Mon Nov 17 13:36:03 2003 Received: from LaTech.edu (selene.LaTech.edu [138.47.18.25]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAHIZWRW020516 for ; Mon, 17 Nov 2003 13:35:32 -0500 Received: from localhost (localhost [127.0.0.1]) by LaTech.edu (Postfix) with ESMTP id 411B4309D93 for ; Mon, 17 Nov 2003 12:35:32 -0600 (CST) Received: from LaTech.edu ([127.0.0.1]) by localhost (selene.latech.edu [127.0.0.1]) (amavisd-new, port 10024) with LMTP id 25841-01-17 for ; Mon, 17 Nov 2003 12:35:30 -0600 (CST) Received: from helius.latech.edu (helius.LaTech.edu [138.47.18.18]) by LaTech.edu (Postfix) with ESMTP id AEE4A30993D for ; Mon, 17 Nov 2003 12:35:30 -0600 (CST) Received: from LAPACHA (unknown [138.47.56.165]) by helius.latech.edu (Postfix) with ESMTP id A2C1A992BB for ; Mon, 17 Nov 2003 12:35:30 -0600 (CST) Message-ID: <00b701c3ad39$94176c50$a5382f8a@LAPACHA> Reply-To: "pderosa-Latech" From: "pderosa-Latech" To: Subject: Opterons Date: Mon, 17 Nov 2003 12:35:30 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_00B4_01C3AD07.497A8B50" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Virus-Scanned: by amavisd-new at latech.edu X-Spam-Status: No, hits=1.0 required=7.0 tests=HTML_30_40,HTML_MESSAGE version=2.55 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multi-part message in MIME format. ------=_NextPart_000_00B4_01C3AD07.497A8B50 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all: Can any of you give me your opinion about AMD Opteron. They are = intended to run Gaussian 03, MD simulations, and a cellular simulator. = I believe Opteron do not have the problem associated with 32 bit = processors that cannot handle files larger than 2 GB. But how they = perform compared to Alpha?, how are they for integer operations?. = Opteron is much cheaper than alphas, thus I can take some loss in = performance, but not too much. I apologize if this issue was already treated in CCL, I tried to = check the CCL archives but they seem to be unavailable at this moment. =20 Thanks, Pedro ------=_NextPart_000_00B4_01C3AD07.497A8B50 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear all:
 
        Can any=20 of you give me your opinion about AMD Opteron.  They = are intended=20 to run Gaussian 03, MD simulations, and a cellular simulator.  I = believe=20 Opteron do not have the problem associated with 32 bit = processors that=20 cannot handle files larger than 2 GB.  But how they perform = compared=20 to Alpha?, how are they for integer operations?.  Opteron is = much=20 cheaper than alphas, thus I can take some loss in performance, = but not=20 too much.
 
        I=20 apologize if this issue was already treated in CCL, I tried to = check the=20 CCL archives but they seem to be unavailable at this = moment.
   
       =20 Thanks,
 
Pedro
 
------=_NextPart_000_00B4_01C3AD07.497A8B50-- From chemistry-request@ccl.net Mon Nov 17 14:28:06 2003 Received: from web15211.mail.bjs.yahoo.com (web15211.mail.cnb.yahoo.com [202.3.77.141]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hAHJRXRW026081 for >ccl.net>; Mon, 17 Nov 2003 14:27:34 -0500 Message-ID: <20031117192733.10356.qmail<>web15211.mail.bjs.yahoo.com> Received: from [211.162.19.253] by web15211.mail.bjs.yahoo.com via HTTP; Tue, 18 Nov 2003 03:27:33 CST Date: Tue, 18 Nov 2003 03:27:33 +0800 (CST) From: =?gb2312?q?Jinsong=20Zhao?= >yahoo.com.cn> Subject: CCL: Additional questions about TLSER To: CCL >ccl.net> MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=2.4 required=7.0 tests=DATE_IN_PAST_12_24,RCVD_IN_OPM version=2.55 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear all, I have used the MOPAC 6.0 to do some simple calculation in order to make myself be familiar with the TLSER parameters. However, I found that nither the charge nor the energy of HOMO or LUMO that I calculted use the same method (MNDO) is not agree with the literature. Anyone here would like to give me some suggestions. I appreciate for your kindly help. Best regards, Jinsong ===== (Mr.) Jinsong Zhao Ph.D. Candidate School of the Environment Nanjing University No.22 Hankou Road, Najing 210093 P.R. China E-mail: zh_jinsong<>yahoo.com.cn __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From chemistry-request@ccl.net Mon Nov 17 15:03:25 2003 Received: from mail.ic.sunysb.edu (mail.ic.sunysb.edu [129.49.1.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAHK2rRW027330 for ; Mon, 17 Nov 2003 15:02:53 -0500 Received: from postal.ic.sunysb.edu (mail [129.49.1.4]) by mail.ic.sunysb.edu (8.12.10/8.12.10) with SMTP id hAHK2hav026736 for ; Mon, 17 Nov 2003 15:02:54 -0500 (EST) Received: from smtp.ic.sunysb.edu ([129.49.1.24]) by postal.ic.sunysb.edu (SAVSMTP 3.1.1.32) with SMTP id M2003111715025321623 for ; Mon, 17 Nov 2003 15:02:53 -0500 Received: from sparky.ic.sunysb.edu (sparky.ic.sunysb.edu [129.49.1.3]) by smtp.ic.sunysb.edu (8.12.10/8.12.10) with ESMTP id hAHK2r0h026878 for ; Mon, 17 Nov 2003 15:02:53 -0500 (EST) Received: from localhost (yonyang@localhost) by sparky.ic.sunysb.edu (8.12.10/8.12.9) with ESMTP id hAHK2rOQ019992 for ; Mon, 17 Nov 2003 15:02:53 -0500 (EST) Date: Mon, 17 Nov 2003 15:02:53 -0500 (EST) From: Yong Liang Yang To: chemistry=at=ccl.net Subject: Summary of hydroxyepoxide cyclization reaction 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) Dear CCL users: Thank you all for the response and the advice. I have been able to locate a TS structure for hydroxylepoxide cyclization reaction(include epoxide ring open process). A good starting point (initial guess structure) can be achieved either from CAChe Mopac 2002 program or semi-empirical AM1 level in spartan program. This reaction is a little complicated with some degrees of freedom and I tried couples of times to finally locate a good structure. In the further refinement of this structure in Gaussian, OPT=Calcall,Tight.....etc. keyword was also included to fully optimize the structure. Especially thanks to Dr. David Gallagher and Dr. James J.P.Stewart > from CAChe Mopac group, Dr. Phil Hultin , Dr. Ed lau, Dr. Gary Breton. Thank you all again. Have a good day! Cheers Yong L.Y. Department of Chemistry, From chemistry-request@ccl.net Mon Nov 17 13:17:36 2003 Received: from sas.asc.hpc.mil (sas.asc.hpc.mil [140.31.140.26]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAHIH5RW017756 for ; Mon, 17 Nov 2003 13:17:05 -0500 Received: from asc.hpc.mil (wk64.asc.hpc.mil [140.31.142.64]) by sas.asc.hpc.mil (8.12.10/8.12.10) with ESMTP id hAHIH4Bc071028 for ; Mon, 17 Nov 2003 13:17:04 -0500 (EST) Message-ID: <3FB910A0.5020701=at=asc.hpc.mil> Date: Mon, 17 Nov 2003 13:17:04 -0500 From: XIAOFENG FRANK DUAN Organization: CSC User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.2.1) Gecko/20030225 X-Accept-Language: en-us, zh-cn MIME-Version: 1.0 To: chemistry=at=ccl.net Subject: F-N tunneling 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) Hi, Does anyone know any programs, free or commercial, to calculate Field Emission or Fowler-Nordheim tunneling? Thanks! -- Xiaofeng Frank Duan, Ph.D Sr. Application Analyst ASC MSRC Wright-Patterson AFB From chemistry-request@ccl.net Mon Nov 17 13:46:56 2003 Received: from webmail.mta.ca (postal.mta.ca [138.73.1.51]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAHIkPRW022247 for ; Mon, 17 Nov 2003 13:46:25 -0500 Received: from nobody by webmail.mta.ca with local (Exim 4.20) id 1ALoMo-0004LM-Ho for chemistry=at=ccl.net; Mon, 17 Nov 2003 14:44:54 -0400 Received: from 138.73.24.166 ( [138.73.24.166]) as user kdprr=at=mailserv.mta.ca by webmail.mta.ca with HTTP; Mon, 17 Nov 2003 14:44:54 -0400 Message-ID: <1069094694.3fb917268080b=at=webmail.mta.ca> Date: Mon, 17 Nov 2003 14:44:54 -0400 From: Kali Parr To: chemistry=at=ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-Originating-IP: 138.73.24.166 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) CCL, I'm trying to calculate isotropic HFCCs for the hydroxyl radical with various methods. The literature values are -17.3 and -26.2 G for oxygen and hydrogen, repectively, with the QCISD method. I get values of -33.7 and -39.6 G. These values do not change with method (i.e. MP2, QCIS, CCD and CIS). My input is: %chk=oh-ccsd.chk #CCSD(Full)/EPR-III Single-point of hydroxyl radical with CCSD. 0 2 Does anyone know if there is a keyword that I'm suppose to be using with these methods in order for them to calculate the correct values? Thanks for any help! Kali Parr