From moshe_o@vnet.IBM.COM Tue Nov 30 05:51:49 1993 Received: from vnet.IBM.COM for moshe_o@vnet.IBM.COM by www.ccl.net (8.6.4/930601.1506) id FAA24293; Tue, 30 Nov 1993 05:50:19 -0500 Message-Id: <199311301050.FAA24293@www.ccl.net> Received: from HAIFASC3 by vnet.IBM.COM (IBM VM SMTP V2R2) with BSMTP id 0001; Tue, 30 Nov 93 05:49:37 EST Date: Tue, 30 Nov 93 12:42:12 IDT From: "Moshe Olshansky" To: chemistry@ccl.net Subject: MOPAC6 Dear netters! I have retrieved the MOPAC6 package from the CCL ftp server. When I tried to use it (after decompressing MOPAC6.tar.Z) it turned out that several files are missing, namely mopac.csh, MOHELP, mnrsk3.key and paras.dat. I guess that only mopac.csh is really necessary. Is it so? Does anybody know where I can get that file (or the entire package containing ALL the files)? I am using RS/6000 workstation under AIX (an IBM version of UNIX). Thank you very much in advance Moshe Olshansky From sfilipek@chem.uw.edu.pl Tue Nov 30 10:51:56 1993 Received: from sunic.sunet.se for sfilipek@chem.uw.edu.pl by www.ccl.net (8.6.4/930601.1506) id KAA26452; Tue, 30 Nov 1993 10:44:53 -0500 Received: from chem.uw.edu.pl by sunic.sunet.se (8.6.4/2.02) id QAA13880; Tue, 30 Nov 1993 16:44:36 +0100 Received: from [148.81.21.71] by chem.uw.edu.pl (4.1/SMI-4.1) id AA11682; Tue, 30 Nov 93 16:37:35 +0100 Organization: Department of Chemistry, University of Warsaw Address: Pasteura 1, 02-093 Warsaw, Poland. From: "Slawomir Filipek" Date: Tue, 30 Nov 93 16:40:08 +0100 Message-Id: <510.sfilipek@zoolook.chem.uw.edu.pl_POPMail_3.1.8> X-Popmail-Charset: IBM 8-Bit To: chemistry@ccl.net Subject: new parameters Dear Netters, I have tried to calculate energy of molecules by Molecular Mechanics methods included in HyperChem. Unfortunately no one of these methods could do this because of lack of parameters. "Strange" bonds (+angles,+dihedrals): H H ester: C-C-O-C and derivative of urea: C-N-C-N-C O O I will appreciate for any information about the parameters. From sfilipek@chem.uw.edu.pl Tue Nov 30 10:59:31 1993 Received: from sunic.sunet.se for sfilipek@chem.uw.edu.pl by www.ccl.net (8.6.4/930601.1506) id KAA26540; Tue, 30 Nov 1993 10:49:55 -0500 Received: from chem.uw.edu.pl by sunic.sunet.se (8.6.4/2.02) id QAA14310; Tue, 30 Nov 1993 16:49:41 +0100 Received: from [148.81.21.71] by chem.uw.edu.pl (4.1/SMI-4.1) id AA11712; Tue, 30 Nov 93 16:43:14 +0100 Organization: Department of Chemistry, University of Warsaw Address: Pasteura 1, 02-093 Warsaw, Poland. From: "Slawomir Filipek" Date: Tue, 30 Nov 93 16:45:47 +0100 Message-Id: <124.sfilipek@zoolook.chem.uw.edu.pl_POPMail_3.1.8> X-Popmail-Charset: IBM 8-Bit To: chemistry@ccl.net Subject: new parameters Dear Netters, I have tried to calculate energy of molecules by Molecular Mechanics methods included in HyperChem. Unfortunately no one of these methods could do this because of lack of parameters. "Strange" bonds (+angles,+dihedrals): H H ester: C-C-O-C and derivative of urea: C-N-C-N-C O O I will appreciate for any information about the parameters. _________________________________________________________ | Slawomir Filipek | | | Dept. of Chemistry | e-mail: sfilipek@chem.uw.edu.pl | | | Univ. of Warsaw |__________________________________| | 1 Pasteur St | tel.: (+48 22) 220211 ext. 130 | | 02-093 Warsaw | fax: (+48 22) 225996 | | POLAND | | _________________________________________________________ From MVOUE%BNANDP51.BITNET@phem3.acs.ohio-state.edu Tue Nov 30 11:51:59 1993 Received: from phem3 for MVOUE%BNANDP51.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.4/930601.1506) id LAA26842; Tue, 30 Nov 1993 11:04:39 -0500 From: Received: from dvorak.scf.fundp.ac.be (MAILER@BNANDP11) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01H5XA9P5BK095OCPX@phem3.acs.ohio-state.edu>; Tue, 30 Nov 1993 11:04:14 EST Received: from BNANDP51 (MVOUE) by dvorak.scf.fundp.ac.be (Mailer R2.07) with BSMTP id 0251; Tue, 30 Nov 93 17:56:57 +0200 Received: from BNANDP51 by BNANDP51 (PMDF #3743 ) id <01H5XMC8D8ZK8WXY6V@BNANDP51>; Tue, 30 Nov 1993 16:52:00 N Date: Tue, 30 Nov 1993 16:52:00 +0000 (N) Subject: ORTEP on MAC To: chemistry@ccl.net Message-id: <01H5XMC8D8ZM8WXY6V@BNANDP51> X-VMS-To: BITNET%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT The MACORTEP program 2.0 can be found on FTP.SUNET.SE (130.238.127.3) directory : /pub/mac/mirror-umich/misc/chemistry M. Voue Lab. Theoretical Biotechnology Univ. of Namur - Belgium From cliff@shadow.phys.ucalgary.ca Tue Nov 30 12:52:05 1993 Received: from shadow.phys.ucalgary.ca for cliff@shadow.phys.ucalgary.ca by www.ccl.net (8.6.4/930601.1506) id MAA27667; Tue, 30 Nov 1993 12:16:51 -0500 Received: by shadow.phys.ucalgary.ca (5.61/phys2.1) id AA20217; Tue, 30 Nov 93 10:17:30 -0700 Date: Tue, 30 Nov 93 10:17:30 -0700 From: cliff@shadow.phys.ucalgary.ca (Cliff Marcellus) Message-Id: <9311301717.AA20217@shadow.phys.ucalgary.ca> To: chemistry@ccl.net Subject: RE : SGI binaries for MOPAC-93 This is directed at the person who sent me mail yesterday regarding SGI MOPAC-93 binaries : I'm not ignoring you, I inadvertently lost your mail... (blush). Cliff From mercie@med.cornell.edu Tue Nov 30 13:51:56 1993 Received: from cumc.cornell.edu for mercie@med.cornell.edu by www.ccl.net (8.6.4/930601.1506) id NAA28566; Tue, 30 Nov 1993 13:29:02 -0500 Received: from localhost (mercie@localhost) by cumc.cornell.edu (8.6.4/ECH1.13) id NAA03793; Tue, 30 Nov 1993 13:27:34 -0500 Date: Tue, 30 Nov 1993 13:21:30 -0500 (EST) From: Gustavo Mercier Subject: M(H2O)6 Oh geometry? To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Netters? In evaluating a density functional package, I am trying to reproduce the d-d optical spectra tranisitions that Anderson et. al. from Zerner's group computed using new parameters for INDO/S as implemented in ZINDO (Anderson et. al. Inorg. Chem. 1986, v. 25, pp. 2728-2732). They report their results with reference to Metal (H2O)_6 complexes for the first row assuming an Oh symmetry. Unless I am missing something, I don't think you can achieve this symmetry for the full molecule given the C2v symmetry of H2O. You can place the O's in an Oh arrangement, but the H's will break the symmetry to at best D2h. Am I incorrect? Have I overlooked something? thanks gus mercier mercie@cumc.cornell.edu From diz@qtp.ufl.edu Tue Nov 30 15:51:56 1993 Received: from qtp.ufl.edu for diz@qtp.ufl.edu by www.ccl.net (8.6.4/930601.1506) id PAA00273; Tue, 30 Nov 1993 15:49:16 -0500 From: Received: from blue8.qtp.ufl.edu by qtp.ufl.edu; Tue, 30 Nov 93 15:49:02 EST Received: by blue8.qtp.ufl.edu; Tue, 30 Nov 93 15:49:01 EST Date: Tue, 30 Nov 93 15:49:01 EST Message-Id: <9311302049.AA06566@blue8.qtp.ufl.edu> To: chemistry@ccl.net Subject: STO integral packages? I'm looking for ab-initio STO integral packages for atoms and diatomic systems. Does anybody know of one? Thank you very much! Agustin Diz diz@qtp.ufl.edu