From chemistry-request@server.ccl.net Mon May 14 01:25:29 2001 Received: from hkusua.hku.hk ([147.8.2.91]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4E5PRI17181 for ; Mon, 14 May 2001 01:25:27 -0400 Received: from win95pc ([147.8.148.66]) by hkusua.hku.hk (8.9.3/8.9.3) with SMTP id NAA24465 for ; Mon, 14 May 2001 13:25:37 +0800 (HKT) Message-ID: <000701c0dc35$f5c54ee0$42940893@win95pc.hku.hk> From: "dwang" To: Subject: IRC problem Date: Mon, 14 May 2001 13:23:07 +0800 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0004_01C0DC79.0369E900" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 This is a multi-part message in MIME format. ------=_NextPart_000_0004_01C0DC79.0369E900 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: quoted-printable Dear Sir/Madam I am performing a IRC program, A->TS->D. By using opt=3Dqst2 , I found = the structure of TS. But the irc(result B ->C) didn't result in what I = want. So I think the path may be A ->TS1 ->B ->TS0 -> C -> TS2 ->D. I = repeat the calculation by using C and D as input file to find TS2, then = IRC. While the results indicate that this IRC included the IRC I have = performed first. Why? Any advice will be highly appreciated. Sincerely yours, Wang Dongqi ------=_NextPart_000_0004_01C0DC79.0369E900 Content-Type: text/html; charset="gb2312" Content-Transfer-Encoding: quoted-printable

Dear = Sir/Madam

I am performing = a IRC program,=20 A->TS->D. By using opt=3Dqst2 , I found the structure of TS. But = the=20 irc(result B ->C) didn't result in what I want. So I think = the path=20 may be A ->TS1 ->B ->TS0 -> C -> TS2 ->D. I repeat the = calculation by using C and D as input file to find TS2, then IRC. While = the=20 results indicate that this IRC included the IRC I have performed first. = Why? Any=20 advice will be highly appreciated.

Sincerely = yours,

Wang = Dongqi

------=_NextPart_000_0004_01C0DC79.0369E900-- From chemistry-request@server.ccl.net Mon May 14 10:27:48 2001 Received: from mailbox.syr.edu (root@[128.230.18.5]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f4EERmI30346 for ; Mon, 14 May 2001 10:27:48 -0400 Received: from syr.edu (xanthan.esf.edu [149.119.4.13]) by mailbox.syr.edu (8.9.2/8.9.2) with ESMTP id KAA10847; Mon, 14 May 2001 10:27:46 -0400 (EDT) Message-ID: <3AFFEAA1.47D451FE@syr.edu> Date: Mon, 14 May 2001 10:24:33 -0400 From: William T Winter Organization: Cellulose Research Institute @SUNY-ESf X-Mailer: Mozilla 4.75 [en] (Win98; U) X-Accept-Language: en,pdf MIME-Version: 1.0 To: Irene Newhouse CC: chemistry@ccl.net Subject: Re: CCL:Does anyone recall this article? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The reference is to his Nobel Prize Address which appeared as "The Renormalization Group and the Critical Phenomena," (Nobel Address), K.G. Wilson, Rev. Mod. Phys., 55, 583 (1983).* Irene Newhouse wrote: > In the 1980s, there appeared in Reviews of Modern Physics an article by a > prominent physicist [Kenneth Wilson??] on comp. chemistry[?]. I saved > that article for many years, but it got lost in one of our moves & I'd > like to get it again, +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- William T. Winter, Director phone: (315)470-6876 Cellulose Research Institute FAX: (315)470-6856 SUNY- ESF email:wtwinter@syr.edu 121 Edwin C. Jahn Laboratory Syracuse, NY 13210 http://www.esf.edu/Cellulose