From chemistry-request@server.ccl.net Sun Jul 29 14:13:37 2001 Received: from web4903.mail.yahoo.com ([216.115.106.28]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f6TIDb505875 for ; Sun, 29 Jul 2001 14:13:37 -0400 Message-ID: <20010729181337.1314.qmail@web4903.mail.yahoo.com> Received: from [66.81.23.53] by web4903.mail.yahoo.com via HTTP; Sun, 29 Jul 2001 11:13:37 PDT Date: Sun, 29 Jul 2001 11:13:37 -0700 (PDT) From: Sengen Sun Subject: phase/orbitals To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii I received 9 messages for my posting of July 16 on this subject. One of them requested a summary of discussions on MO control theories. Two of them asked me not to disclose their discussions to the public. The remaining 6 messages provided me more explanations on the essence of MOs. I (a fast learner) have to accept that single MOs have no physical meaning, have no physical existence, and are not observable. Thanks to all about 20 people who responded in the last two months. Some people of this list suggested me that the MO control is a kind of quantum phenomena that can not be logically explained using our human languages. We have to accept them (without a logical understanding). This worries me. Dewar used strong words “hypnotic effect” to describe the MO phase control. His severe remarks upset me. Others attempted to describe what the actual controlling power is (e.g., Bader & MacDougall, JACS 1985, 107, 6788). Further, many experimental facts violate the MO control theories (theories violate facts?). Why don’t we scrutinize the opposite opinions and the experimental facts in a logical way based on the essence of MOs? __________________________________________________ Do You Yahoo!? Make international calls for as low as $.04/minute with Yahoo! Messenger http://phonecard.yahoo.com/ From chemistry-request@server.ccl.net Sun Jul 29 21:25:54 2001 Received: from mx1.ustc.edu.cn ([61.132.182.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6U1Pr514334 for ; Sun, 29 Jul 2001 21:25:53 -0400 Received: from mail.ustc.edu.cn (mail.ustc.edu.cn [202.38.64.10]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id KAA23700 for ; Mon, 30 Jul 2001 10:19:28 -0800 Received: (qmail 2221 invoked by uid 1221); 30 Jul 2001 01:10:01 -0000 Date: Mon, 30 Jul 2001 09:10:01 +0800 (CST) From: Jianmiao Fan X-X-Sender: To: Subject: substitute atom by fragment in molden3.6 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I wonder why molden3.6 told me 'ZMAT NOT parsed: error opening fragment file !' when I substitute an atom by read a file. That file was in Z-Mat Gaussian formation and was a complete molecule. It will be highly appreciated for any suggestion. With My Best Regards, Sincerely yours, Jim Fan ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Fan Jianmiao (Jim Fan) Department of Chemistry East Campus,USTC Hefei,Anhui,230026,P.R.China Tel:86-551-3654322(dorm) 86-551-3606640(lab) E_mail:fan@mail.ustc.edu.cn ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Sun Jul 29 21:48:37 2001 Received: from mx1.ustc.edu.cn ([61.132.182.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6U1mZ514936 for ; Sun, 29 Jul 2001 21:48:36 -0400 Received: from mail.ustc.edu.cn (mail.ustc.edu.cn [202.38.64.10]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id KAA24436 for ; Mon, 30 Jul 2001 10:40:32 -0800 Received: (qmail 3878 invoked by uid 1221); 30 Jul 2001 01:31:05 -0000 Date: Mon, 30 Jul 2001 09:31:05 +0800 (CST) From: Jianmiao Fan X-X-Sender: To: Subject: suggestion for optimizing structures Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I want to develope my knowledge of structure optimization. My current work encounted so many problems when doing opt with g98. I want to know more about methods of searching minmum with g98. Rational Function Optimization during Berny optimizions is not suitable for super molecular system that I am studying. For I got a lot of negative frequencies by this default method. Could any one give me some suggestions on how to develope my optimization skills? Is there any good book or paper on them? Thank you very much. With My Best Regards, Sincerely yours, Jim Fan ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Fan Jianmiao (Jim Fan) Department of Chemistry East Campus,USTC Hefei,Anhui,230026,P.R.China Tel:86-551-3654322(dorm) 86-551-3606640(lab) E_mail:fan@mail.ustc.edu.cn Http://boc.ustc.edu.cn ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~