From chemistry-request@server.ccl.net Mon Feb 26 03:22:27 2001 Received: from web12213.mail.yahoo.com (web12213.mail.yahoo.com [216.136.173.147]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f1Q8MRw22910 for ; Mon, 26 Feb 2001 03:22:27 -0500 Message-ID: <20010226082232.76021.qmail@web12213.mail.yahoo.com> Received: from [212.50.47.120] by web12213.mail.yahoo.com; Mon, 26 Feb 2001 00:22:32 PST Date: Mon, 26 Feb 2001 00:22:32 -0800 (PST) From: "HÜLYA" KARA Subject: charge transfer integral To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL'ers, I am using Gaussian-98. I want to calculating the 5d-3d charge transfer integral for Cu-Gd. Can I do this calculated using GAUSSIAN-98? and How can I do? Thanks a lot in advance! I am looking forward to your replies. Best regards, Hulya KARA __________________________________________________ Do You Yahoo!? Get email at your own domain with Yahoo! Mail. http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Mon Feb 26 10:15:03 2001 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1QFF3w25620 for ; Mon, 26 Feb 2001 10:15:03 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id KAA26285; Mon, 26 Feb 2001 10:14:55 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 26 Feb 2001 10:13:31 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0G9D00ML2E6BUT@lvlmail.unitedcatalysts.com>; Mon, 26 Feb 2001 10:10:59 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Mon, 26 Feb 2001 10:13:57 -0500 Content-return: allowed Date: Mon, 26 Feb 2001 10:13:55 -0500 From: "Shobe, Dave" Subject: RE: Mott insulators and DFT To: "'Artem R. Oganov'" Cc: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629DDAACDB@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 I'm afraid to open attachments I didn't expect, with all the viruses floating around. Please use plain text whenever possible. (Artem, I'm sorry about cc'ing this to the list, but you're not the only "offender" here). --David Shobe > -----Original Message----- > From: Artem R. Oganov [mailto:a.oganov@ucl.ac.uk] > Sent: Sunday, February 25, 2001 5:45 PM > To: CHEMISTRY > Subject: CCL:Mott insulators and DFT > > << Message: >> From chemistry-request@server.ccl.net Mon Feb 26 15:26:09 2001 Received: from hotmail.com (f58.law3.hotmail.com [209.185.241.58]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1QKQ9w27902 for ; Mon, 26 Feb 2001 15:26:09 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Mon, 26 Feb 2001 12:24:16 -0800 Received: from 204.253.90.110 by lw3fd.law3.hotmail.msn.com with HTTP; Mon, 26 Feb 2001 20:24:16 GMT X-Originating-IP: [204.253.90.110] From: "michael donahue" To: Chemistry@ccl.net Subject: fullerines Date: Mon, 26 Feb 2001 15:24:16 -0500 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 26 Feb 2001 20:24:16.0968 (UTC) FILETIME=[17838C80:01C0A032] Hi All, Anybody done any work simulating props of nanostructures, fullerines, especially metal-carbon binaries. Thanks, Mike _________________________________________________________________ Get your FREE download of MSN Explorer at http://explorer.msn.com From chemistry-request@server.ccl.net Mon Feb 26 16:57:03 2001 Received: from garaged.fis.unam.mx (IDENT:root@[132.248.33.226]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1QLv2w28379 for ; Mon, 26 Feb 2001 16:57:02 -0500 Received: from yahoo.com (IDENT:max@localhost [127.0.0.1]) by garaged.fis.unam.mx (8.9.3/8.9.3) with ESMTP id QAA02036 for ; Mon, 26 Feb 2001 16:00:02 -0600 Sender: max@garaged.fis.unam.mx Message-ID: <3A9AD1E1.E701A325@yahoo.com> Date: Mon, 26 Feb 2001 16:00:01 -0600 From: Max Organization: UAEM X-Mailer: Mozilla 4.72 [es] (X11; U; Linux 2.2.14-5.0smp i686) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: Kernel Update Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi CCLers I hope to get some advice from you guys, I'm trying to update my Kernel, to correct the NAN problem with heavy jobs in 2.2.14-5 kernel. When I try to rpm the kernel I get this anoying message: # rpm -i kernel-smp-2.2.17-14.i386.rpm error: failed dependencies: rpmlib(VersionedDependencies) <= 3.0.3-1 is needed by kernel-smp-2.2.17-14 I haven't been able to update RPM package because it sends me a lot of this errors: file /bin/rpm from install of rpm-3.0.5-9.6x conflicts with file from package rpm-3.0.4- Can anybody help me figure it out what is the problem?? Would RH7.0 be a better choice than updataing the kernel ??, any experience with gaussian, gamess, or nwchem on RH7.0 ??? I will Thank you a lot ! Max - BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK