From gl19@cornell.edu Wed Jun 25 06:45:17 1997 Received: from travelers.mail.cornell.edu for gl19@cornell.edu by www.ccl.net (8.8.3/950822.1) id GAA14532; Wed, 25 Jun 1997 06:34:43 -0400 (EDT) From: Received: from travelers.mail.cornell.edu (TRAVELERS.MAIL.CORNELL.EDU [132.236.56.13]) by travelers.mail.cornell.edu (8.7.5/8.7.3) with SMTP id GAA23353; Wed, 25 Jun 1997 06:34:42 -0400 (EDT) Date: Wed, 25 Jun 1997 06:34:42 -0400 (EDT) X-Sender: gl19@travelers.mail.cornell.edu To: Asako Koike cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:NEWBAND1 In-Reply-To: <199706242357.IAA23428@hrlgw92.hrl.hitachi.co.jp> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 25 Jun 1997, Asako Koike wrote: > I would like to know about 'NEWBAND1' developed by Hoffmann group, > which does tight binding caluculations at the extended Huckel level. Is it > possible for me to get this program ? I'm currently in the Hoffmann group and I've never heard of newband1. We used to use a number of programs with "new" names, like new3, new5, new3e, znew3, etc, but newband1 wasn't one of them. The program we use now for eHT calculations on both molecules and extended structures (polymers, surfaces, solids) is my YAeHMOP. YAeHMOP has programs for both the generation of the electronic structure and visualization of the results. It runs on Unix workstations and power macintoshes. The package is freely available in both source and binary forms from either our web site: http://overlap.chem.cornell.edu:8080/yaehmop.html or our anonymous ftp site: ftp://overlap.chem.cornell.edu/dist/yaehmop The web site has a description of the program, some sample input files, and a link to the HTML version of the manual. YAeHMOP is written almost entirely in C and uses dynamic memory allocation, so the only limit on the size of the calculation you can do is the amount of virtual memory available on your computer and how long you are willing to wait for it to run. I hope you find this helpful. Regards, Greg Landrum (GL19@cornell.edu) Graduate Student Hoffmann Group Cornell Chemistry http://overlap.chem.cornell.edu:8080/~landrum From s9610264@cougar.vut.edu.au Wed Jun 25 22:47:58 1997 Received: from fox.vut.edu.au for s9610264@cougar.vut.edu.au by www.ccl.net (8.8.3/950822.1) id WAA01198; Wed, 25 Jun 1997 22:43:44 -0400 (EDT) Received: from cougar.vut.edu.au by fox.vut.edu.au (AIX 3.2/UCB 5.64/4.03) id AA51328; Thu, 26 Jun 1997 12:42:29 +1000 Received: by cougar.vut.EDU.AU (SMI-8.6/SMI-SVR4) id MAA06073; Thu, 26 Jun 1997 12:44:01 +1000 Date: Thu, 26 Jun 1997 12:44:01 +1000 (EST) From: Adnan Hazar To: CCL Subject: Info on heats of vaporization Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL colleagues, I have a question on behalf of a research colleague. Does anyone have the following information on heats of vaporization of the following aldehydes: Octanal Nonanal Dodecanal Thank you all in advance, I will summarise the results Adnan Hazar Australia From ungsik@twins.lgchem.co.kr Wed Jun 25 23:06:04 1997 Received: from TWINS.LGCHEM.CO.KR for ungsik@twins.lgchem.co.kr by www.ccl.net (8.8.3/950822.1) id WAA01204; Wed, 25 Jun 1997 22:46:09 -0400 (EDT) Received: from cache by TWINS.LGCHEM.CO.KR with SMTP; Thu, 26 Jun 1997 11:49:56 GMT Sender: www@www.ccl.net Message-ID: <33B1D7EA.41C6@twins.lgchem.co.kr> Date: Thu, 26 Jun 1997 11:46:02 +0900 From: Ungsik Yu Organization: LG Chemical Ltd. X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX64 6.4 IP30) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: optical structure recognition S/W Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I would like to know the existence of optical structure recognition S/W. I want to get connection table automatically from hand-drawings or from publication figures using scanners. I heard about kekule S/W which can give connection table from scanned molecular drawings, but I can not find out from where I can get further informations. Sincerely, Ungsik Yu ----------------------------------------------------- Ungsik Yu, Ph. D. ungsik@twins.lgchem.co.kr Tel: 82-42-866-2405 Fax: 82-42-863-7466 Analytical R&D Center LG Chemical Ltd. Research Park P.O. Box 61, Yusong, Taejon, 305-380, KOREA From lsk@alchemy.yonsei.ac.kr Wed Jun 25 23:47:58 1997 Received: from alchemy.yonsei.ac.kr for lsk@alchemy.yonsei.ac.kr by www.ccl.net (8.8.3/950822.1) id XAA01442; Wed, 25 Jun 1997 23:45:23 -0400 (EDT) Received: from chroma2.yonsei.ac.kr (chroma2.yonsei.ac.kr [165.132.28.66]) by alchemy.yonsei.ac.kr (8.6.9H1/8.6.9) with SMTP id MAA13720 for ; Thu, 26 Jun 1997 12:43:42 +0900 Message-Id: <3.0.2.32.19970626125314.007da530@alchemy.yonsei.ac.kr> X-Sender: lsk@alchemy.yonsei.ac.kr X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.2 (32) Date: Thu, 26 Jun 1997 12:53:14 +0900 To: chemistry@www.ccl.net From: Sung Kwang Lee Subject: ASC Website : ScienTek Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear CCL members, ScienTek(http://www.scientek.com), ASC Homepage on the Web has been designed to provide on-line informations of scientefic softwares to help scientists, researchers and technicians with new tools to improve productivity and reduce costs on their research and laboratory routine works. 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