From chemistry-request@ccl.net Tue Jun 1 08:41:12 2004 Received: from hpscm.chem.vu.nl (hpscm.chem.vu.nl [130.37.144.176]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i51DfBTe022804 for ; Tue, 1 Jun 2004 08:41:11 -0500 Received: from [130.37.144.92] (diborane.chem.vu.nl [130.37.144.92]) by hpscm.chem.vu.nl (8.12.11/8.12.11) with ESMTP id i51DicfC026533 for ; Tue, 1 Jun 2004 15:44:38 +0200 (METDST) Mime-Version: 1.0 (Apple Message framework v618) Content-Transfer-Encoding: 7bit Message-Id: <42A591C6-B3D1-11D8-9BE3-000A95CEC3BA(at)scm.com> Content-Type: text/plain; charset=US-ASCII; format=flowed To: chemistry(at)ccl.net From: Stan van Gisbergen Subject: DFT package ADF2004.01 now available Date: Tue, 1 Jun 2004 15:40:35 +0200 X-Mailer: Apple Mail (2.618) X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCL members, SCM proudly announces the release of version 2004.01 of ADF, the universal density functional package for chemists. Improvements with respect to the 2003 version include: * New modules for the ADF graphical user interface, now more user-friendly than ever * various improvements for geometry optimizations and (analytic) Hessian calculations * availability of hybrid xc energy functionals, such as B3LYP * much new functionality: chiral optical properties, NBO interface, many speed-ups, ... * native Windows version, easy to install and use * approximately factor two speed-up for PIV, Xeon, and similar machines For more information on ADF: * download the ADF Newsletter: http://www.scm.com/Newsletters/NewsletterMar04.html * contact SCM or a reseller in your region for a brochure or FREE ADF trial Best regards, Stan van Gisbergen, on behalf of the SCM team. http://www.scm.com E-mail: info(at)scm.com From chemistry-request@ccl.net Mon May 31 04:19:18 2004 Received: from oulu.fi (ousrvr.oulu.fi [130.231.240.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4V9JHlI006895 for ; Mon, 31 May 2004 04:19:18 -0500 Received: from cc.oulu.fi (sun3.oulu.fi [130.231.240.13]) by oulu.fi (8.12.10/8.12.10) with ESMTP id i4V9MeZm013211 for ; Mon, 31 May 2004 12:22:40 +0300 (EEST) Received: from sun3.oulu.fi (sun3.oulu.fi [130.231.240.13]) by cc.oulu.fi (8.12.10/8.12.10) with ESMTP id i4V9MdHe029084 for ; Mon, 31 May 2004 12:22:40 +0300 (EEST) Date: Mon, 31 May 2004 12:22:39 +0300 (EEST) From: Satyan Sharma X-X-Sender: satyan*at*sun3.oulu.fi To: chemistry*at*ccl.net Subject: ONIOM optimization Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I am trying to do ONIOM optimization on a bit large system(~450 atoms). Could anybody please help me with the problem i am facing in optimization of the system. Any possible workarounds. This is the end part of log file. Eigenvalues --- -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ Eigenvalues --- -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ Eigenvalues --- -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ Eigenvalues --- -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ Eigenvalues --- -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ Eigenvalues --- -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ Eigenvalues --- -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ Eigenvalues --- -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ Eigenvalues --- -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ Eigenvalues --- -NaNQ -NaNQ -NaNQ -NaNQ -NaNQ Eigenvalues --- -NaNQ -NaNQ RFO could not converge Lambda in 999 iterations. Linear search skipped for unknown reason. Error termination via Lnk1e in /v/aix51_rs/appl/chem/gaussian/g03/l103.exe at Thu May 27 15:54:02 2004. Job cpu time: 0 days 20 hours 17 minutes 39.8 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 28 Scr= 2 real 107134.58 user 71573.08 sys 1487.28 regards, Satyan From chemistry-request@ccl.net Mon May 31 08:22:47 2004 Received: from web15401.mail.cnb.yahoo.com (web15401.mail.cnb.yahoo.com [202.43.216.204]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i4VDMfdD019032 for ; Mon, 31 May 2004 08:22:43 -0500 Message-ID: <20040531132602.35494.qmail-.at.-web15401.mail.cnb.yahoo.com> Received: from [211.81.33.251] by web15401.mail.cnb.yahoo.com via HTTP; Mon, 31 May 2004 21:26:02 CST Date: Mon, 31 May 2004 21:26:02 +0800 (CST) From: =?gb2312?q?Jinsong=20Zhao?= Subject: CCL: column filtering of PLS To: CCL MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=3.6 required=7.5 tests=DATE_IN_PAST_12_24, MK_YAHOO_REDIR_01,RCVD_IN_DSBL,WLS_URI_OPT_150 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, When I do CoMFA, I have confused by the "column filtering" of PLS in SYBYL. In the PLS analysis, according to the default settings, the column filtering is ON for leave-on-out, and OFF for no validation. When I set the column filtering to ON for no validation, I got a significant different result for relative contribution of steric and electrostatic field. If it is set to ON, the steric/electrostatic is 0.325/0.675, if it is set to OFF, the steric/electrostatic is 0.646/0.354. Why? Any suggestion or comment will be really appreciated. Thank you very much in advance. 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-.at.-yahoo.com.cn _________________________________________________________ Do You Yahoo!? OSSJOdL+P!#?QE;"5gSJWTVz@)H]#! http://cn.rd.yahoo.com/mail_cn/tag/10m/*http://cn.mail.yahoo.com/event/10m.html