From chemistry-request@server.ccl.net Thu Apr 25 05:23:23 2002 Received: from mserv.itpa.lt ([193.219.53.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3P9NMA08916 for ; Thu, 25 Apr 2002 05:23:22 -0400 Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.11.6/8.11.0) with ESMTP id g3P9NEe28192; Thu, 25 Apr 2002 11:23:14 +0200 (EET) (envelope-from tamulis@itpa.lt) Date: Thu, 25 Apr 2002 11:23:13 +0200 (EET) From: Arvydas Tamulis To: Geoff Hutchison cc: Subject: Re: CCL:Atomic charges and potentials in ABINIT v3.3.2 (fwd) In-Reply-To: <18B62666-57F5-11D6-B4BB-0050E4863261@chem.northwestern.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Geoff Hutchison, You are right. Please see response from Prof. Xavier Gonze: Also, ABINIT being oriented towards periodic solids, it has no Hartree-Fock capabilities (Hartree-Fock is quite useless for metals), and since some exact exchange is required for B3xxx, we do not offer these. Regards, Arvydas Tamulis ***************** On Wed, 24 Apr 2002, Geoff Hutchison wrote: > > 2) Do it is possible to use well known potentials B3LYP, B3PW91 in > > ABINIT > > version 3.3.2 ? > > I don't believe so, though I'd be interested if you've heard that this > is possible. I don't know of any plane-wave DFT code that does the HF > portion of the B3 exchange functional. > > Regards, > -Geoff > > ------- > -Geoff Hutchison > Ratner/Marks Groups (847) 491-3295 > Northwestern Chemistry http://www.chem.nwu.edu/ > > From chemistry-request@server.ccl.net Wed Apr 24 16:22:05 2002 Received: from jilau1.Colorado.EDU ([128.138.140.5]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3OKM5A32574 for ; Wed, 24 Apr 2002 16:22:05 -0400 Received: from ixion.colorado.edu (ixion.Colorado.EDU [128.138.107.182]) by jilau1.Colorado.EDU (8.11.6/8.11.6/UnixOps+Hesiod) with ESMTP id g3OKM0M516836 for ; Wed, 24 Apr 2002 14:22:00 -0600 (MDT) Subject: New Intel Compilers From: The Matt To: chemistry@ccl.net Content-Type: multipart/signed; micalg=pgp-sha1; protocol="application/pgp-signature"; boundary="=-1lqcW9NZYWhgOulfAbtL" X-Mailer: Ximian Evolution 1.0.3 (1.0.3-3) Date: 24 Apr 2002 14:22:00 -0600 Message-Id: <1019679720.646.12.camel@ixion.colorado.edu> Mime-Version: 1.0 --=-1lqcW9NZYWhgOulfAbtL Content-Type: text/plain Content-Transfer-Encoding: quoted-printable As an FYI to CCL, Intel today released Version 6.0 of their compilers.=20 As I'm sure most of us use Linux, there are a few new additions to the Linux compilers. The main improvement is partial compatibility of the C++ compiler with the GNU gcc compiler. Many of the GNU C language extensions are now supported. For more info, goto: http://www.intel.com/software/products/compilers/ Matt Thompson --=20 "And isn't sanity really just a one-trick pony, anyway? I mean, all you get is one trick, rational thinking, but when you're good and crazy, ooh ooh ooh, the sky's the limit!" -- The Tick TheMatt -- http://ucsub.colorado.edu/~thompsma/Home.html --=-1lqcW9NZYWhgOulfAbtL Content-Type: application/pgp-signature; name=signature.asc Content-Description: This is a digitally signed message part -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.6 (GNU/Linux) Comment: For info see http://www.gnupg.org iD8DBQA8xxPn0XRaGMGO968RAoZ6AJ9xxFGMxie7pUF859L4a3o+6kHXlgCaAhuj jWW4TyNS4lWoCLQRV3rJAM8= =K3fS -----END PGP SIGNATURE----- --=-1lqcW9NZYWhgOulfAbtL-- From chemistry-request@server.ccl.net Wed Apr 24 22:18:35 2002 Received: from hotmail.com ([64.4.21.94]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3P2IZA03504 for ; Wed, 24 Apr 2002 22:18:35 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Wed, 24 Apr 2002 19:18:20 -0700 Received: from 61.171.39.241 by lw14fd.law14.hotmail.msn.com with HTTP; Thu, 25 Apr 2002 02:18:20 GMT X-Originating-IP: [61.171.39.241] From: "song yunlong" To: chemistry@ccl.net Cc: fyd@u-picardie.fr, rowyna@vplaces.net Subject: CCL Summary: Solutions on how to execute InsightII from a PC desktop Date: Thu, 25 Apr 2002 10:18:20 +0800 Mime-Version: 1.0 Content-Type: text/plain; charset=gb2312; format=flowed Message-ID: X-OriginalArrivalTime: 25 Apr 2002 02:18:20.0995 (UTC) FILETIME=[78435130:01C1EBFF] Hi,dear CCLers, I have received many helpful suggestions. I have tried several means.They are praticable. Here is my original questions: --------------------------------------------------------------------------------- Dear sir, I want to execute the InsightII software installed in SGI O2 working station from a PC machine.I use Exceed software to login to the SGI O2 machine. This is smoothly. However, when I tried to run the InsightII software, something happened. The system response as follows: Xlib: extension ¡°GLX¡± missing on display ¡°xxx.x.xxx.xx:0.0." (which is the IP address of my PC ) Couldn¡¯t get initial visual in app-init-display It seems that I must install some files about OpenGL with Xlib in order to display the interface of InsightII. I have tried this by logging to another SGI Indigo 2 machine, there is nothing wrong.Where could I download and install the necessary files so that I can do that? Can you kindly provide me some solutions about how to execute the InsightII software from a PC desktop.Besides, The InsightII software is multiple user supported. Thanks in advance! Song Yunlong, Ph.D songyunlong@hotmail.com ------------------------------------------------------------------------------- 1. From the PC desktop, by Exceed software, log into the remote SCI O2 machine(host), then open a new x-window. Executing InsightII by the following commands: InsightII -axxess In fact,it use x-graphics, not the openGL graphic. So it didn't meet some special requirements,such as surface rendering as solid. The graphics are not nice, but you can still perform most of the insightII functions. 2. Use Exceed and Exceed3D(the latter surports openGL). As been pointed, Exceed is the only one officially acknowledged by Accelrys as working in OpenGL mode. 3. Use Reflectin X. I have not tried this way. According to Dr. David Maxwell, Reflection X works fine and at a significantly cheaper price. www.wrq.com/products/reflection From this site, you can obtain a free 60 days evaluation copy of the Reflection X. 4. Dr. Roberto actually use X-win32 from StarNet (www.starnet.com) to login into an SGI Octane (to use Cerius2 suite) from my win2000 pc.He has some problems during on-screen selections but it works quite well. Thanks very much to all those who have reponsed me! Also, I wish it could be helpful for those who are interested in this problem! Song Yunlong, Ph.D _________________________________________________________________ Ãâ·ÑÏÂÔØ MSN Explorer£ºhttp://explorer.msn.com/lccn/intl.asp From chemistry-request@server.ccl.net Wed Apr 24 23:03:39 2002 Received: from mtiwmhc23.worldnet.att.net ([204.127.131.48]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3P33cA03861 for ; Wed, 24 Apr 2002 23:03:38 -0400 Received: from webmail.worldnet.att.net ([204.127.135.40]) by mtiwmhc23.worldnet.att.net (InterMail vM.4.01.03.27 201-229-121-127-20010626) with SMTP id <20020425003117.KWGR28245.mtiwmhc23.worldnet.att.net@webmail.worldnet.att.net>; Thu, 25 Apr 2002 00:31:17 +0000 Received: from [138.23.156.82] by webmail.worldnet.att.net; Thu, 25 Apr 2002 00:31:06 +0000 From: dkeidel397@att.net To: chemistry@ccl.net Subject: gaussian books Date: Thu, 25 Apr 2002 00:31:06 +0000 X-Mailer: AT&T Message Center Version 1 (Mar 27 2002) Message-Id: <20020425003117.KWGR28245.mtiwmhc23.worldnet.att.net@webmail.worldnet.att.net> Hello all, I am new to gaussian 98 and I was wondering if anyone could recommend a good reference book. I found at the gaussian site the book: Gaussian 98 User's Reference, Æleen Frisch, Michael Frisch for $50. Is this book comprehensive - I mean does it describe both commands and calculations (equations, etc.)? I know there is online help at the official site, but I would like a good reference book as well. Thank you in advance to all who respond. Have a great day. Don Keidel -- Donald J. Keidel University of California, Riverside Department of Biochemistry and Molecular Biology Riverside, CA 92521 phone: (909) 787-5493 fax: (909) 787-4434 dkeidel397@att.net From chemistry-request@server.ccl.net Thu Apr 25 10:04:26 2002 Received: from dedalus.lcc.ufmg.br ([150.164.65.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3PE4PA14427 for ; Thu, 25 Apr 2002 10:04:25 -0400 Received: from localhost (noronha@localhost) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with ESMTP id LAA65820 for ; Thu, 25 Apr 2002 11:04:07 -0300 Date: Thu, 25 Apr 2002 11:04:06 -0300 (BSC) From: antonio luiz oliveira de noronha X-X-Sender: noronha@dedalus To: chemistry@ccl.net Subject: GAMESS - Parallel Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII CCL friends I have a non usual problem, and need some advice on it. I running a parallel compilation of GAMESS in a SP2 machine. The program itself works fine. But there is a really short wall clock limit. What I'm trying to do is, start the calculation and let it go as far as possible. When the calculation stops due to the wall clock, I copy the $VEC group and the last geometry to a new ( or last ) .inp file and start again from there. The problem is that GAMESS read the geometry and the $VEC ( is a UHF calculation ) and optimize again the energy, but this takes almost ALL the time I have on the run, what means that I will not have any new geometry. The INPUT.DOC file says that the restart options are not trustfull. My question is, how can I restart my calculation, with the last geometry and wavefunction I get, without having to optimize the wavefunction again? Please, any ideas and examples of restart files will be appreciated. Thank you ______________________________________________________________________ | | |Antonio Luiz Oliveira de Noronha - noronha@dedalus.lcc.ufmg.br | |EEPEMM - Eletronic Spectra and Electromagnetic Properties of Molecules| |Theoretical Physical Chemistry | |Chemistry Departament - DQ | |UFMG - Federal University of Minas Gerais - Brazil | |Av. Antonio Carlos, 6627 - Campus Pampulha | |CEP 31270-901 - Belo Horizonte - MG - Brazil | |VOICE +55 31 499 5757 - FAX +55 31 499 5700 | |______________________________________________________________________| From chemistry-request@server.ccl.net Thu Apr 25 09:32:08 2002 Received: from fecit-gate.fecit.co.uk ([193.119.134.250]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g3PDW7A13549 for ; Thu, 25 Apr 2002 09:32:07 -0400 Received: by fecit-gate.fecit.co.uk; id OAA22088; Thu, 25 Apr 2002 14:46:23 +0100 Received: from suisei(192.168.101.50) by fecit-gate.fecit.co.uk via smap (V5.0) id xma022086; Thu, 25 Apr 02 14:46:14 +0100 Received: from fecit.co.uk (NT11.fecit.co.uk [192.168.101.116]) by suisei.fecit.co.uk (8.6.9/8.6.9) with ESMTP id NAA29805 for ; Thu, 25 Apr 2002 13:56:58 +0100 Message-ID: <3CC8054A.51BD8638@fecit.co.uk> Date: Thu, 25 Apr 2002 14:31:54 +0100 From: Herbert Fruchtl Organization: Fujitsu European Centre for Information Technology X-Mailer: Mozilla 4.77 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: CCL:New Intel Compilers References: <1019679720.646.12.camel@ixion.colorado.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > As an FYI to CCL, Intel today released Version 6.0 of their compilers. > As I'm sure most of us use Linux, there are a few new additions to the > Linux compilers. The main improvement is partial compatibility of the > C++ compiler with the GNU gcc compiler. Many of the GNU C language > extensions are now supported. > First question from a quantum chemist: does it support LFS (files > 2 GB) on kernels that allow it? Herbert From chemistry-request@server.ccl.net Thu Apr 25 09:49:43 2002 Received: from ws4-3.us4.outblaze.com ([205.158.62.52]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g3PDnhA13963 for ; Thu, 25 Apr 2002 09:49:43 -0400 Received: (qmail 8900 invoked by uid 1001); 25 Apr 2002 13:49:25 -0000 Message-ID: <20020425134925.8899.qmail@outgun.com> Content-Type: text/html; charset="iso-8859-1" Content-Disposition: inline Content-Transfer-Encoding: 7bit MIME-Version: 1.0 X-Mailer: MIME-tools 5.41 (Entity 5.404) Received: from [161.142.100.85] by ws4-3.us4.outblaze.com with http for bimo@outgun.com; Thu, 25 Apr 2002 21:49:24 +0800 From: "Bimo Ario Tejo" To: chemistry@ccl.net Date: Thu, 25 Apr 2002 21:49:24 +0800 Subject: CCL:parmscan X-Originating-Ip: 161.142.100.85 X-Originating-Server: ws4-3.us4.outblaze.com

Hi,

Does anyone know how to get PARMSCAN (Wang and Kollman)?

bimo

-- 

Bimo Ario Tejo
PhD Student
Enzyme and Microbial Technology Laboratory
Department of Biochemistry and Microbiology
Universiti Putra Malaysia
43400 Serdang, Selangor
MALAYSIA



Get your free email from http://www.outgun.com
From chemistry-request@server.ccl.net Thu Apr 25 11:18:21 2002 Received: from hermes.bmc.uu.se ([130.238.39.245]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3PFILA16021 for ; Thu, 25 Apr 2002 11:18:21 -0400 Received: from XRAY.bmc.uu.se ([130.238.37.10]) by hermes.bmc.uu.se (Post.Office MTA v3.5.3 release 223 ID# 0-62649U1500L1000S0V35) with ESMTP id se; Thu, 25 Apr 2002 17:18:06 +0200 Received: from werkman.bmc.uu.se (werkman.bmc.uu.se [130.238.37.169]) by XRAY.bmc.uu.se (8.11.6/8.8.7) with ESMTP id g3PFJr120334; Thu, 25 Apr 2002 17:19:53 +0200 Date: Fri, 26 Apr 2002 06:07:11 +0200 (CEST) From: David van der Spoel X-X-Sender: To: Herbert Fruchtl cc: Subject: Re: CCL:New Intel Compilers In-Reply-To: <3CC8054A.51BD8638@fecit.co.uk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 25 Apr 2002, Herbert Fruchtl wrote: >First question from a quantum chemist: does it support LFS (files > 2 >GB) on kernels that allow it? yes, I tested it. But... not over NFS 2, only on local disks. -- Groeten, David. ________________________________________________________________________ Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry Husargatan 3, Box 576, 75123 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 spoel@xray.bmc.uu.se spoel@gromacs.org http://zorn.bmc.uu.se/~spoel ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From chemistry-request@server.ccl.net Thu Apr 25 13:32:27 2002 Received: from dedalus.lcc.ufmg.br ([150.164.65.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3PHWQA18510 for ; Thu, 25 Apr 2002 13:32:27 -0400 Received: from localhost (noronha@localhost) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with ESMTP id OAA54132 for ; Thu, 25 Apr 2002 14:32:11 -0300 Date: Thu, 25 Apr 2002 14:32:10 -0300 (BSC) From: antonio luiz oliveira de noronha X-X-Sender: noronha@dedalus To: chemistry@ccl.net Subject: GAMESS - Parallel - More information about the problem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Let me explain the problem better. I'm using an already pre-optimized geometry for my problem. The first run is a UHF/DFT. In the second one, the restart, I use GUESS=MOREAD, and add the $VEC in the .inp file, and change the geometry for the last on generated in the initial run. The wavefunction that I add in the $VEC is already converged. Even adding the MOREAD card , and an previously converged wavefunction in the $VEC, the initial step in the restart run is to reoptmize the wave function, what is taking all the time I have to continue my optimization. My question is, how should I set the control cards in order to restart the calculation and the GAMESS do not reoptimize the wavefunction I am giving in the $VEC?? Can I do this?? I hope this clarify a bit the problem. Regards ______________________________________________________________________ | | |Antonio Luiz Oliveira de Noronha - noronha@dedalus.lcc.ufmg.br | |EEPEMM - Eletronic Spectra and Electromagnetic Properties of Molecules| |Theoretical Physical Chemistry | |Chemistry Departament - DQ | |UFMG - Federal University of Minas Gerais - Brazil | |Av. Antonio Carlos, 6627 - Campus Pampulha | |CEP 31270-901 - Belo Horizonte - MG - Brazil | |VOICE +55 31 499 5757 - FAX +55 31 499 5700 | |______________________________________________________________________| From chemistry-request@server.ccl.net Thu Apr 25 14:49:00 2002 Received: from mallard.duc.auburn.edu ([131.204.2.23]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3PIn0A19588 for ; Thu, 25 Apr 2002 14:49:00 -0400 Received: from localhost (kwonohy@localhost) by mallard.duc.auburn.edu (8.9.3/8.9.3) with SMTP id NAA09316 for ; Thu, 25 Apr 2002 13:48:48 -0500 (CDT) X-Authentication-Warning: mallard.duc.auburn.edu: kwonohy owned process doing -bs Date: Thu, 25 Apr 2002 13:48:48 -0500 (CDT) From: Ohyun Kwon X-Sender: kwonohy@mallard To: chemistry@ccl.net Subject: linux cluster with redhat7.2 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers; I would appreciate it if anybody can share their experience on linux cluster with redhat7.2. I am especially interested in running G98A11 with LINDA at redhat7.2. Looking forward to hearing from you soon. Best wishes, Tommy Kwon, Ph.D email : kwonohy@mail.auburn.edu homepage : http://www.auburn.edu/~kwonohy From chemistry-request@server.ccl.net Thu Apr 25 18:28:19 2002 Received: from mtiwmhc24.worldnet.att.net ([204.127.131.49]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3PMSJA24134 for ; Thu, 25 Apr 2002 18:28:19 -0400 Received: from webmail.worldnet.att.net ([204.127.135.60]) by mtiwmhc24.worldnet.att.net (InterMail vM.4.01.03.27 201-229-121-127-20010626) with SMTP id <20020425221020.BRHG18857.mtiwmhc24.worldnet.att.net@webmail.worldnet.att.net>; Thu, 25 Apr 2002 22:10:20 +0000 Received: from [138.23.156.82] by webmail.worldnet.att.net; Thu, 25 Apr 2002 22:10:18 +0000 From: dkeidel397@att.net To: chemistry@ccl.net Subject: no radius for atom 17 atomic number 30 Date: Thu, 25 Apr 2002 22:10:18 +0000 X-Mailer: AT&T Message Center Version 1 (Mar 27 2002) Message-Id: <20020425221020.BRHG18857.mtiwmhc24.worldnet.att.net@webmail.worldnet.att.net> Hello all, I am having some trouble getting gaussian 98 to read in a van der Waals radius for Zn. The radius I found is 1.39 angstroms. So I use the pop=(chelpg, readrad) command and place the line Zn 1.39 at the bottom of the variable section. My input is shown below: #P HF/STO-3G SCF(Maxcycle=500) pop=(chelpg, readrad) density=current Opt HF/STO-3G//HF/STO-3G 0 1 C C 1 r2 C 2 r3 1 a3 C 3 r4 2 a4 1 d4 C 4 r5 3 a5 2 d5 C 1 r6 2 a6 3 d6 C 4 r7 3 a7 2 d7 C 7 r8 4 a8 3 d8 C 8 r9 7 a9 4 d9 C 5 r10 4 a10 3 d10 C 9 r11 8 a11 7 d11 O 11 r12 9 a12 8 d12 O 11 r13 9 a13 8 d13 C 2 r14 1 a14 3 d14 O 14 r15 2 a15 1 d15 O 14 r16 2 a16 1 d16 Zn 12 r17 11 a17 9 d17 H 1 r18 2 a18 3 d18 H 3 r19 2 a19 1 d19 H 6 r20 1 a20 2 d20 H 7 r21 4 a21 3 d21 H 8 r22 7 a22 4 d22 H 10 r23 5 a23 4 d23 Variables: r2= 1.4192 r3= 1.3871 a3= 119.97 r4= 1.4055 a4= 120.68 d4= 0.03 r5= 1.4353 a5= 119.38 d5= 359.96 r6= 1.3713 a6= 120.80 d6= 359.97 r7= 1.4294 a7= 121.89 d7= 179.97 r8= 1.3639 a8= 121.33 d8= 179.97 r9= 1.4318 a9= 119.91 d9= 359.97 r10= 1.3982 a10= 119.60 d10= 180.03 r11= 1.4173 a11= 119.91 d11= 179.97 r12= 1.3318 a12= 125.08 d12= 0.03 r13= 1.3328 a13= 124.98 d13= 179.97 r14= 1.5382 a14= 119.45 d14= 180.03 r15= 1.2565 a15= 116.60 d15= 180.66 r16= 1.2569 a16= 116.42 d16= 0.71 r17= 2.0197 a17= 92.37 d17= 179.88 r18= 1.1058 a18= 116.95 d18= 179.97 r19= 1.1037 a19= 118.39 d19= 179.92 r20= 1.0995 a20= 121.18 d20= 179.97 r21= 1.1028 a21= 117.89 d21= 359.88 r22= 1.1009 a22= 121.65 d22= 179.97 r23= 1.1040 a23= 119.82 d23= 180.03 Zn 1.39 Does anyone know if I using the proper syntax? I did a little searching on the web and found a message that mentioned that I should do it this way. But I get the error message: Atom Element Radius 1 6 1.50 2 6 1.50 3 6 1.50 4 6 1.50 5 6 1.50 6 6 1.50 7 6 1.50 8 6 1.50 9 6 1.50 10 6 1.50 11 6 1.50 12 8 1.70 13 8 1.70 14 6 1.50 15 8 1.70 16 8 1.70 17 30 0.00 GetVDW: no radius for atom 17 atomic number 30. Error termination via Lnk1e in /usr/local/g98/l602.exe. Job cpu time: 0 days 3 hours 15 minutes 55.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 6 Scr= 1 I would greatly appreciate any help. Thanks in advance and have a great day. Don Keidel -- Donald J. Keidel University of California, Riverside Department of Biochemistry and Molecular Biology Riverside, CA 92521 phone: (909) 787-5493 fax: (909) 787-4434 dkeidel397@att.net From chemistry-request@server.ccl.net Thu Apr 25 21:16:22 2002 Received: from dns.bestsystems.co.jp ([210.164.88.242]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3Q1GKA25568 for ; Thu, 25 Apr 2002 21:16:21 -0400 Received: from R505RGK (z218-225-131-3.dialup.wakwak.ne.jp [218.225.131.3]) by dns.bestsystems.co.jp (8.11.0/8.11.0) with SMTP id g3Q1Fdl17223 for ; Fri, 26 Apr 2002 10:15:48 +0900 Reply-To: "Narushi Goto" From: "Narushi Goto" To: Subject: RE: linux cluster with redhat7.2 Date: Fri, 26 Apr 2002 10:16:01 +0900 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) In-Reply-To: Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Hi Tommy, I had installed G98 Rev.A.11 with LINDA on Pentium4 cluster with RedHat 7.2. I used PGI for compiling G98. I recommend you that you should recompile cmain.c and fmain.f, otherwise you can not compile Gaussian modules linked with LINDA libraries. Regards, Narushi > -----Original Message----- > From: Computational Chemistry List > [mailto:chemistry-request@ccl.net]On Behalf Of Ohyun Kwon > Sent: Friday, April 26, 2002 3:49 AM > To: chemistry@ccl.net > Subject: CCL:linux cluster with redhat7.2 > > > Dear CCLers; > I would appreciate it if anybody can share their experience on linux > cluster with redhat7.2. I am especially interested in running G98A11 with > LINDA at redhat7.2. > Looking forward to hearing from you soon. > > Best wishes, > > Tommy Kwon, Ph.D > > email : kwonohy@mail.auburn.edu > homepage : http://www.auburn.edu/~kwonohy > > > > -= 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 > > > > > > From chemistry-request@server.ccl.net Thu Apr 25 18:52:56 2002 Received: from imo-m05.mx.aol.com ([64.12.136.8]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3PMquA24314 for ; Thu, 25 Apr 2002 18:52:56 -0400 Received: from uccajgo7@netscape.net by imo-m05.mx.aol.com (mail_out_v32.5.) id g.4.3ac4a06 (16237) for ; Thu, 25 Apr 2002 18:52:37 -0400 (EDT) Received: from netscape.com (mow-m30.webmail.aol.com [64.12.137.7]) by air-in03.mx.aol.com (v84.14) with ESMTP id MAILININ31-0425185237; Thu, 25 Apr 2002 18:52:37 -0400 Date: Thu, 25 Apr 2002 18:52:37 -0400 From: uccajgo7@netscape.net (Jorge Gonzalez Outeirino) To: chemistry@ccl.net Subject: DeMon NMR Message-ID: <1A661AF6.05B85BDF.00A8F98F@netscape.net> X-Mailer: Atlas Mailer 2.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear all, I am running a DeMonNMR calculation to predict the 3JHC in a compound with a sulfur atom with a positive charge.Can someone suggest me an Orbital/Auxiliary basis set for that? I am trying the iii_iglo and ii3_iglo and I am having travels. Thanks Jorge -- Jorge Gonzalez Outeirino Complex Carbohydrate Research Center University of Georgia 220 Riverbend Road 30602 Athens Georgia USA e-mail: uccajgo7@netscape.net __________________________________________________________________ Your favorite stores, helpful shopping tools and great gift ideas. Experience the convenience of buying online with Shop@Netscape! http://shopnow.netscape.com/ Get your own FREE, personal Netscape Mail account today at http://webmail.netscape.com/