From chemistry-request@www.ccl.net Mon Nov 16 09:24:37 1998 Received: from alpha1.albany.edu (SYSTEM@alpha1.cnsvax.albany.edu [169.226.1.25]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA26413 Mon, 16 Nov 1998 09:24:36 -0500 (EST) Received: from ch3f153.chem.albany.edu ([169.226.115.200]) by cnsvax.albany.edu (PMDF V5.1-12 #18385) with SMTP id <01J48IWY69948X350F@cnsvax.albany.edu> for CHEMISTRY@www.ccl.net; Mon, 16 Nov 1998 09:26:53 EST Date: Mon, 16 Nov 1998 09:24:33 +0000 From: Rolf Claessen Subject: Chemistry Index In-reply-to: <000801be0f58$cef5b360$4478eec8@user> To: CHEMISTRY@www.ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU Reply-to: rolf@claessen.net Message-id: <01J48IWY6LHM8X350F@cnsvax.albany.edu> Organization: Claessen.Net MIME-version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Priority: normal The "Chemistry Index" is now hosted by a "lightning fast" Server with a OC48 connection. The URL is still the same http://www.claessen.net/chemistry Regards, Rolf Claessen ___________________________ Rolf Claessen Chemistry Department SUNYA Albany NY 12222 USA Tel. US - 518 - 442 - 4444 Fax US - 518 - 442 - 3462 Email administration@claessen.net WWW http://www.claessen.net ICQ 2225761 From chemistry-request@www.ccl.net Mon Nov 16 13:09:48 1998 Received: from ifi.unicamp.br (lua.ifi.unicamp.br [143.106.6.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA12050 Mon, 16 Nov 1998 13:09:37 -0500 (EST) Received: (from daemon@localhost) by ifi.unicamp.br (8.8.8/8.8.8) id QAA07584 for ; Mon, 16 Nov 1998 16:08:26 -0200 (BDB) Received: from dfa01.ifi.unicamp.br(143.106.6.152) via SMTP by lua.ifi.unicamp.br, id smtpdaakfca; Mon Nov 16 16:08:25 1998 Received: (from cyrillo@localhost) by dfa01.ifi.unicamp.br (8.6.9/8.6.9) id QAA00265 for CHEMISTRY@www.ccl.net; Mon, 16 Nov 1998 16:08:27 -0200 From: Marcio Cyrillo - pos Message-Id: <199811161808.QAA00265@dfa01.ifi.unicamp.br> Subject: mopac6 new features To: CHEMISTRY@www.ccl.net (Lista de Quimica) Date: Mon, 16 Nov 1998 16:08:27 -0200 (BDB) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear all, I just would like to let you know that I have just made available the modifications I had done in MOPAC 6 source (PC and workstation versions). The simple new features are: ** multiple input files inside one single file: just one for005 (or .mop) for as many geometries as you like; just put one blank line between each "single" input. The output will be appended to just one for012 (or .arc) file. ** new keyword: OVERLAP: prints overlap matrix. ** new keyword: ORTOGONAL: like VECTORS, but the ortogonal eigenvectors are printed. More information and download, look at: http://www.ifi.unicamp.br/~cyrillo/mopac6 Regards, Marcio. From chemistry-request@www.ccl.net Mon Nov 16 13:20:50 1998 Received: from ifi.unicamp.br (lua.ifi.unicamp.br [143.106.6.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA12960 Mon, 16 Nov 1998 13:20:07 -0500 (EST) Received: (from daemon@localhost) by ifi.unicamp.br (8.8.8/8.8.8) id QAA10714 for ; Mon, 16 Nov 1998 16:19:17 -0200 (BDB) Received: from dfa01.ifi.unicamp.br(143.106.6.152) via SMTP by lua.ifi.unicamp.br, id smtpdaakDda; Mon Nov 16 16:19:17 1998 Received: (from cyrillo@localhost) by dfa01.ifi.unicamp.br (8.6.9/8.6.9) id QAA00281 for CHEMISTRY@www.ccl.net; Mon, 16 Nov 1998 16:19:19 -0200 From: Marcio Cyrillo - pos Message-Id: <199811161819.QAA00281@dfa01.ifi.unicamp.br> Subject: Mopac6 new features To: CHEMISTRY@www.ccl.net (Lista de Quimica) Date: Mon, 16 Nov 1998 16:19:19 -0200 (BDB) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear all, Sorry for the previous blank e-mail, but I had problems with the e-mailer. I would like to let you know that I have just made available the modifications I had done in MOPAC6 source (PC and workstation versions). The simple new features are: *** multiple input: you can put as many inputs (for005 or .mop files) inside a single file, separating them by a blank line. The output will be appended to the for012(or .arc) mopac ordinary output file. *** new keyword - OVERLAP: prints the overlap matrix as a lower-half triangular matrix (one center terms included). *** new keyword - ORTOGONAL: like VECTORS, but the mutually ortogonal eigenvectors will be printed. more information and download links, please refer to: http://www.ifi.unicamp.br/~cyrillo/mopac6 Regards, Marcio ps: soon it will be also available a new software (for windows) that will interface with MOPAC. More information on the homepage above. From chemistry-request@www.ccl.net Mon Nov 16 20:47:23 1998 Received: from jsucc.jsu.edu (jsucc.jsu.edu [199.88.30.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA18549 Mon, 16 Nov 1998 20:47:22 -0500 (EST) Received: from localhost (gryko@localhost) by jsucc.jsu.edu (8.9.1a/8.9.1) with SMTP id TAA06396 for ; Mon, 16 Nov 1998 19:47:21 -0600 Date: Mon, 16 Nov 1998 19:47:21 -0600 (CST) From: Jan Gryko To: chemistry@www.ccl.net Subject: Generation of fullerene coordinates In-Reply-To: <199811131615.RAA09225@helma.cancer.univie.ac.at> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello: Is there a program (or just algorithm) to generate coordinates of fullerenes having only total number of atoms and carbon-carbon bond lengths? I know that OSC archive has a number of fullerene coordinate files but I would like to generate also other fullerene structures. I will summarize answers to the list. Jan Gryko, Jacksonville State Univ. From chemistry-request@www.ccl.net Mon Nov 16 23:34:36 1998 Received: from chu.Chem.nthu.edu.tw (Chu.Chem.nthu.edu.tw [140.114.45.233]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id XAA01124 Mon, 16 Nov 1998 23:33:53 -0500 (EST) Received: by chu.Chem.nthu.edu.tw (AIX 3.2/UCB 5.64/4.03) id AA16703; Tue, 17 Nov 1998 12:14:35 +0800 From: lin@chu.Chem.nthu.edu.tw (Chiu-Ling Lin) Message-Id: <9811170414.AA16703@chu.Chem.nthu.edu.tw> Subject: 6-31G* basis set of Ge in Gaussian94? To: CHEMISTRY@www.ccl.net Date: Tue, 17 Nov 1998 12:14:35 +0800 (TAIST) X-Mailer: ELM [version 2.4 PL25] Content-Type: text Dear Netters, Does anyone have the 6-31G* basis set of the element Ge in Gaussian type? I have tried the Extensible Basis Set Library at EMSL, but I can not find that. Any reply will be appreciated! Chiu-Ling Lin ----------------------------------------------- lin@chu.chem.nthu.edu.tw -----------------------------------------------