From chemistry-request@server.ccl.net Sat Jun 17 04:22:43 2000 Received: from fep2.online.sh.cn ([202.96.209.75]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA10739; Sat, 17 Jun 2000 04:22:38 -0400 Received: from cadd ([61.129.176.10]) by fep2.online.sh.cn (InterMail vM.4.01.02.39 201-229-119-122) with SMTP id <20000617082155.BFHE361.fep2.online.sh.cn@cadd>; Sat, 17 Jun 2000 16:21:55 +0800 Date: Sun, 18 Jun 2000 16:23:42 +0800 From: yunlong song To: "CHEMISTRY@ccl.net" CC: "chemistry@ccl.net" Subject: about AM1 Organization: School of pharmacy, second military medical university X-mailer: FoxMail 2.1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Message-Id: <20000617082155.BFHE361.fep2.online.sh.cn@cadd> Dear CCLers, I find that AM1 method in Gaussian 98 may be different from AM1 in MOPAC,because when I optimize the same molecule with the two methods, I got different results.AM1 in G98 seems to be much effective ,in that it can overcome a large energy barrier. I am interested to know which cause this difference.Can it be the implementation method that cause such results? Can you tell me the difference about the same method in the two soft package? Any information will be appreciated! Thank you in advance! Dr yunlong song ------------------- songyunlong@163.net From chemistry-request@server.ccl.net Sun Jun 18 06:35:16 2000 Received: from nic.upatras.gr (nic.upatras.gr [150.140.129.30]) by server.ccl.net (8.8.7/8.8.7) with SMTP id GAA17122 for ; Sun, 18 Jun 2000 06:35:15 -0400 Received: (qmail 8726 invoked from network); 18 Jun 2000 10:33:17 -0000 Received: from titanas.chemistry.upatras.gr (150.140.180.134) by nic.upatras.gr with SMTP; 18 Jun 2000 10:33:17 -0000 Received: (qmail 4058 invoked from network); 18 Jun 2000 10:39:16 -0000 Received: from upatraspc1652.chemistry.upatras.gr (HELO chemistry.upatras.gr) (150.140.180.143) by titanas.chemistry.upatras.gr with SMTP; 18 Jun 2000 10:39:16 -0000 Message-ID: <394CAC47.1528AE21@chemistry.upatras.gr> Date: Sun, 18 Jun 2000 14:02:32 +0300 From: Demetrios Xenides X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: admantane_summary Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 7bit First of all I would like to say a big thank you to every one who respond to my posting. I have already received many answers since the time I did the posting. Unfortunately after I did it the Departmental mail server crashed....So I got most of messages with a delay of 1day. No matter that delay most of messages are pointing in the target of my question. So, here follows the summary: 1. Mathew D. Halls He offered me his (unpublished) results on a geometry optimization of the adamantane at HF level using Sadlej basis sets. 2. Rick Venable proposed the following Can't you just use cyclohexane geometries multiple times? No cause in adamantane the angles have to be different than those in cyclohexane! 3. Ralph Puchta Pointed my surveys to early publications of one of the best chemists Paul von Rague Schleyer. He also offered to send me a DFT calculation he had done. 4. Ray Fort Jr. He agreed with my response to (2) furthermore he proposed the following references to X-ray and electron diffraction stuff Gazz. Chem. Ital., 75, 246 (1945) Helv. Chim Acta, 28, 1233 (1945) J. Am. Chem. Soc., 70, 1497 (1948) J. Phys. Chem., 71, 2379 (1967) J. Am. Chem. Soc., 90, 74 (1968) J. Chem. Soc., A, 1116 (1968) Chem. Comm., 716 (1970) Chem. Comm., 1499 (1971) 5. Jim Kress He proposed a URL where I supposed to retrieve the requested structure but in vain...cause the URL does not work. But he gave me the oppurtunity to pay a visit to his web page...Speechless I can't say anything else. Thanks all oncemore for the immediate responses and the invaluable help (one way or another) Demetrios From chemistry-request@server.ccl.net Sun Jun 18 22:12:04 2000 Received: from cpc.pp.molsci.csiro.au (firewall-user@cpc.molsci.csiro.au [138.194.241.18]) by server.ccl.net (8.8.7/8.8.7) with SMTP id WAA21240 for ; Sun, 18 Jun 2000 22:12:00 -0400 Received: by cpc.pp.molsci.csiro.au; id MAA17660; Mon, 19 Jun 2000 12:04:48 +1000 Received: from tigger.pp.molsci.csiro.au(138.194.245.49) by cpc.pp.molsci.csiro.au via smap (V4.2) id xma017620; Mon, 19 Jun 00 12:04:22 +1000 Received: from localhost (bra369@localhost) by tigger.pp.molsci.csiro.au (8.9.3/8.9.3) with SMTP id MAA02731 for ; Mon, 19 Jun 2000 12:11:27 +1000 (EST) Date: Mon, 19 Jun 2000 12:11:26 +1000 (EST) From: Kim Branson To: chemistry@ccl.net Subject: dual processor athlons. In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, Has anyone had any experience in using dual processor athlons, is there in fact a motherboard that can support dual processor athlons? cheers Kim Branson From chemistry-request@server.ccl.net Sun Jun 18 22:28:03 2000 Received: from iris.chem.cuhk.edu.hk (iris.chem.cuhk.edu.hk [137.189.38.205]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA21324 for ; Sun, 18 Jun 2000 22:28:02 -0400 Received: (from kiki@localhost) by iris.chem.cuhk.edu.hk (8.9.3/8.9.3) id CAA04080; Tue, 20 Jun 2000 02:29:03 +0800 (HKT) Date: Mon, 19 Jun 2000 11:29:00 -0700 (PDT) From: Iris Chan To: chemistry@ccl.net Subject: CCL:Basis set problem (Summary) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Thanks for the help from Jens Antony, Shobe Dave, Jaime Martell, Luis Enrique Sanso, Joseph Ochterski and Doug Fox. According to their suggestion, the problem can be solved as follows: ---------------------------------------------------------------------- #P ub3lyp/gen pseudo=read Geometry of LaCl3 0 1 La Cl 1 r Cl 1 r 2 a Cl 1 r 2 a 3 d r=2.5 a=120. d=180. La 0 LANL2DZ **** Cl 0 6-311+G(d) **** La 0 LANL2DZ