From chemistry-request@server.ccl.net Fri Nov 19 01:52:22 1999 Received: from iris.sipp.ac.cn ([202.127.25.14]) by server.ccl.net (8.8.7/8.8.7) with SMTP id BAA20462 for ; Fri, 19 Nov 1999 01:52:14 -0500 Received: from iris.sipp.ac.cn (202.127.25.133) by iris.sipp.ac.cn (EMWAC SMTPRS 0.81) with SMTP id ; Fri, 19 Nov 1999 14:46:08 +0800 Sender: user@ccl.net Message-ID: <380AB393.29A58858@iris.sipp.ac.cn> Date: Mon, 18 Oct 1999 14:43:47 +0900 From: mao xiang Organization: iris.sipp.ac.cn X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@ccl.net Subject: question about compile NBO Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi: I have download NBO(natural orbital analysis) from ccl, and when I compiled it with just f77 nbo.f(I copy nbo.src to nbo.f), I got the following information: ----------------------------------------------- ld: WARNING 85: definition of shmdt_ in nbo.o preempts that definition in /usr/lib/libftn.so. ld: WARNING 133: This module contains branch instruction(s) that might degrade performance on an older version (rev. 1.1) R5000 processor. ld: ERROR 33: Unresolved text symbol "feaoin_" -- 1st referenced by nbo.o. ld: INFO 60: Output file removed because of error. -------------------------------------------------------- I do not know how to compile it on my machine, my machine is O2 from SGI, and CPU is R5000, OS is IRIX6.3, hope to get your help. By the way, are there any other software that can do NBO analysis. Thanks. Regards, Mao Xiang ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~| Mao Xiang | | Lab of Molecular Regulation for Microbial Secondary Metabolism | | Shanghai institute of Plant Physiology, Academia Sinica | | 300 Fenglin Road, Shanghai, China, 200032 | | Tel: +86-21-64042090-4791 | | Fax: +86-21-64042385 | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Fri Nov 19 04:02:49 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA21129 for ; Fri, 19 Nov 1999 04:02:48 -0500 Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id JAA24002; Fri, 19 Nov 1999 09:53:04 +0100 From: Jochen Reply-To: jochen@pc1.uni-duesseldorf.de Organization: Heinrich-Heine-Universität To: Benny Moritz , chemistry@ccl.net Subject: Re: CCL:Unix vs. Linux Date: Fri, 19 Nov 1999 09:50:12 +0100 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain References: <3.0.6.32.19991118125544.00911100@chem.boisestate.edu> In-Reply-To: <3.0.6.32.19991118125544.00911100@chem.boisestate.edu> MIME-Version: 1.0 Message-Id: <99111909530302.23978@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id EAA21130 On Don, 18 Nov 1999 Benny Moritz wrote: > I was wondering if anyone would know why I am able to access Gaussian on a >digital unix box from outside via X-Windows, but am not able to access >Gaussian on a Linux box. The IP addresses for both servers allow my IP >address from home, but I can only access the gaussian in Unix, not the one >that runs on Linux. I assume you are trying to use the click-and-run surface around Gaussian: That's a standlone program called GaussView :-) Probably that isn't installed on the Linux box ? If I am right, a solution would be to simply use GAUSSIAN :-) Then you would need to learn input syntax, though :-O -- Jochen Heinrich-Heine-Universität, Institut für Physikalische Chemie I Universitätsstr. 1, Geb. 26.43.02.29, 40225 Düsseldorf, Germany phone 02118113681 fax 02118115195 -- www-public.rz.uni-duesseldorf.de/~jochen Jochen@Uni-Duesseldorf.de -- Jochen.Kuepper@FernUni-Hagen.de -- Kuepper@ACM.org From chemistry-request@server.ccl.net Fri Nov 19 16:57:48 1999 Received: from metropolis.nuclecu.unam.mx (basiuk@metropolis.nuclecu.unam.mx [132.248.29.92]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA25164 for ; Fri, 19 Nov 1999 16:57:47 -0500 Received: from localhost (basiuk@localhost) by metropolis.nuclecu.unam.mx (8.8.7/8.8.7) with SMTP id JAA16195; Fri, 19 Nov 1999 09:53:48 -0600 Date: Fri, 19 Nov 1999 09:53:48 -0600 (CST) From: Vladimir Basiuk To: chemistry@ccl.net cc: Vladimir Basiuk Subject: input for QST2 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members, Sorry for a possibly stupid question, but I am new in Gaussian. I would like to find a transition state using QST2. Can I use Cartesian co-ordinates in a Gaussian job file? Say, would it be sufficient to specify --------------------- %Chk=test # HF/STO-3G Opt=QST2 Freq No title specified 0 1 N(1) 1.443 -0.510 0.000 C(2) 2.290 0.453 0.000 H(3) 1.923 -1.416 0.000 H(4) 1.916 1.475 0.000 H(5) 3.376 0.328 0.000 C(6) -1.715 -0.057 0.000 N(7) -2.874 0.151 0.000 H(8) -0.648 -0.245 0.000 HN=CH2 + HCN --> NH2CH2CN 0,1 N(1) -1.294 -0.538 0.697 C(2) -0.501 0.599 0.227 C(6) 0.719 0.118 -0.439 N(7) 1.716 -0.258 -0.947 H(3) -2.172 -0.194 1.082 H(8) -0.804 -1.009 1.454 H(4) -1.092 1.152 -0.510 H(5) -0.197 1.318 1.003 ----------------- Or do I need something else there? Or is it impossible at all? Thank you very much. Please reply directly to my address. *********************************************** Dr. Vladimir Basiuk Instituto de Ciencias Nucleares Universidad Nacional Autonoma de Mexico Circuito Exterior C.U. A. Postal 70-543 04510 Mexico, D.F., MEXICO Tel: (52) 56 16 27 97 (52) 56 22 46 74 Fax: (52) 56 16 22 33 email: basiuk@nuclecu.unam.mx *********************************************** From chemistry-request@server.ccl.net Fri Nov 19 18:03:59 1999 Received: from ftpbox.mot.com (ftpbox.mot.com [129.188.136.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA25535 for ; Fri, 19 Nov 1999 18:03:59 -0500 Received: [from mothost.mot.com (mothost.mot.com [129.188.137.101]) by ftpbox.mot.com (MOT-ftpbox 1.0) with ESMTP id PAA11082 for ; Fri, 19 Nov 1999 15:54:10 -0700 (MST)] Received: [from msgphx4.sps.mot.com (msgphx4.sps.mot.com [216.11.52.4]) by mothost.mot.com (MOT-mothost 2.0) with ESMTP id PAA14134 for ; Fri, 19 Nov 1999 15:54:10 -0700 (MST)] Received: from email.sps.mot.com ([223.187.20.119]) by msgphx4.sps.mot.com (Netscape Messaging Server 3.61) with ESMTP id AAA344C for ; Fri, 19 Nov 1999 15:54:09 -0700 Message-ID: <3835D504.90A78C8B@email.sps.mot.com> Date: Fri, 19 Nov 1999 15:54:02 -0700 From: "Anatoli Korkin" Organization: Motorola Semiconductor Products Sector X-Mailer: Mozilla 4.03C-MOTSPS4.03 (Macintosh; I; PPC) MIME-Version: 1.0 To: ccl Subject: energy of silicon surface dimer? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Motorola-Sent-Wireless: 1 Dear Colleagues, Does anyone has a good estimate (experimental or theoretical) for the bond energy in the "surface dimer" on Si(100)(2x1) surface? Thanks, Anatoli -- ****************************************************************** Anatoli A. Korkin, Ph.D Advanced Systems Research Lab Computational Chemist Semiconductor Products Sector Motorola Inc., MD M360 Tel: (480) 655-3171 2200 W. Broadway Road Fax: (480) 655-5013 Mesa AZ 85202 E.mail: r40757@email.mot.com *******************************************************************