From owner-chemistry@ccl.net Wed Nov 1 04:16:25 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id EAA01285; Wed, 1 Nov 1995 04:05:14 -0500 Received: from monge.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by bedrock.ccl.net (8.7.1/950822.1) id EAA27918; Wed, 1 Nov 1995 04:05:12 -0500 (EST) Received: from chem-pc-18.brunel.ac.uk by monge.brunel.ac.uk with SMTP (PP) id <03624-0@monge.brunel.ac.uk>; Wed, 1 Nov 1995 09:04:42 +0000 Date: Wed, 1 Nov 1995 09:04:35 GMT From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk Subject: Re: CCL:M:size limits in MOPAC To: chemistry@ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII A DOS version of MOPAC 6 capable of handling 38+38 atoms is available via FTP. It has been ported to DOS by Peeter Burk and Ivar Koppel at the University of Tartu, Estonia and is available by anonymous FTP from ccl.net in the directory /pub/chemistry/software/MS-DOS/mopac_for_dos/mopac6 in a zipped form as mopacdos.zip. This zip file does not include the manual, but you can find it at the same location (ccl.net) in the directory pub/chemistry/documents/mopac_doc. /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://http2.brunel.ac.uk:8080/~castjjg \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From tes@csd.uwm.edu Wed Nov 1 07:16:28 1995 Received: from batch1.csd.uwm.edu for tes@csd.uwm.edu by www.ccl.net (8.6.10/950822.1) id HAA03442; Wed, 1 Nov 1995 07:08:21 -0500 Received: from alpha2.csd.uwm.edu (tes@alpha2.csd.uwm.edu [129.89.169.2]) by batch1.csd.uwm.edu (8.7.1/8.6.8) with ESMTP id GAA06393 for ; Wed, 1 Nov 1995 06:08:21 -0600 (CST) Received: (tes@localhost) by alpha2.csd.uwm.edu (8.7.1/8.6.8) id GAA29328 for chemistry@www.ccl.net; Wed, 1 Nov 1995 06:08:20 -0600 (CST) From: Thomas E Sorenson Message-Id: <199511011208.GAA29328@alpha2.csd.uwm.edu> Subject: IBM's ALCHEMY II source needed To: chemistry@www.ccl.net Date: Wed, 1 Nov 1995 06:08:19 -0600 (CST) X-Mailer: ELM [version 2.4 PL24alpha3] Content-Type: text Does anyone know where source files for IBM's ALCHEMY II ab initio package are located? Thanks, Thomas Sorensen (tes@csd.uwm.edu) From owner-chemistry@ccl.net Wed Nov 1 11:16:31 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA10845; Wed, 1 Nov 1995 11:13:30 -0500 Received: from msi.com for Don_Gregory@msi.com by bedrock.ccl.net (8.7.1/950822.1) id LAA01129; Wed, 1 Nov 1995 11:13:30 -0500 (EST) Received: from qmail-gw.msi.com by msi.com (4.1/SMI-4.1) id AA27097; Wed, 1 Nov 95 11:07:26 EST Message-Id: Date: 1 Nov 1995 12:21:27 -0400 From: "Don Gregory" Subject: Protein Cavities To: "Comp. Chem. Listserver" X-Mailer: Mail*Link SMTP-QM 3.0.2 Subject: Time:11:07 AM OFFICE MEMO Protein Cavities Date:11/1/95 On 31 Oct, Eldbjoerg Sofie Heimstad asked: "Does anyone of you have a way to calculate cavities within proteins ?" Quanta/Protein users will recognize this as a capability in the Protein Health toolset. Don Gregory From elewars@alchemy.chem.utoronto.ca Wed Nov 1 13:31:35 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/950822.1) id NAA14265; Wed, 1 Nov 1995 13:26:30 -0500 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id NAA17672 for chemistry@www.ccl.net; Wed, 1 Nov 1995 13:26:27 -0500 Date: Wed, 1 Nov 1995 13:26:27 -0500 From: "E. Lewars" Message-Id: <199511011826.NAA17672@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: PHOTOELECTRON SPECTROSCOPY Hello, If anyone has any refs to computational or exp work on photoelectron spectroscopy, I would appreciate some leading refs. Thank you. E. Lewars ==== From bunte@ARL.MIL Wed Nov 1 14:01:34 1995 Received: from tbd2.arl.mil for bunte@ARL.MIL by www.ccl.net (8.6.10/950822.1) id NAA14762; Wed, 1 Nov 1995 13:54:40 -0500 Date: Wed, 1 Nov 95 18:47:15 GMT From: Steven Bunte (PFD|ICB) To: chemistry@www.ccl.net Subject: Partial Charges Message-ID: <9511011847.aa13570@TBD2.ARL.MIL> Dear CCl'ers- I have been calculating spin densities and partial charges in the presence of a backgound charge distribution using the CHARGE keyword in G94. I'm using the charge distribution to simulate charges in a protein environment, however, I don't know how the external point charges are included in the Hamiltonian. The reference given in the G94 manual only discusses how the spherical Gaussian density basis functions are implemented, not the point charges. Can anyone direct me towards a reference(s) on how this is done?? I'll post a summary of responses... Steve Bunte From box@scisun.sci.ccny.cuny.edu Wed Nov 1 15:16:38 1995 Received: from scisun.sci.ccny.cuny.edu for box@scisun.sci.ccny.cuny.edu by www.ccl.net (8.6.10/950822.1) id PAA16964; Wed, 1 Nov 1995 15:03:49 -0500 Received: by scisun.sci.ccny.cuny.edu (4.1/SMI-4.1-CCNY-Science) id AA09433; Wed, 1 Nov 95 15:02:02 EST Date: Wed, 1 Nov 95 15:02:02 EST From: box@scisun.sci.ccny.cuny.edu (Vernon G. Box) Message-Id: <9511012002.AA09433@scisun.sci.ccny.cuny.edu> To: ccl@cric.chemres.hu, system@alchemy.chem.utoronto.ca Subject: Re: CCL:BOND ORDERS Cc: CHEMISTRY@www.ccl.net Hi All What is the significance of a "negative" bond order? Is it simply an expression of the presence of an anti-bond or no bond? VB From owner-chemistry@ccl.net Wed Nov 1 16:46:37 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id QAA19632; Wed, 1 Nov 1995 16:34:28 -0500 Received: from ubvmsb.cc.buffalo.edu for CHE9985@ubvms.cc.buffalo.edu by bedrock.ccl.net (8.7.1/950822.1) id QAA04932; Wed, 1 Nov 1995 16:34:28 -0500 (EST) Received: from ubvms.cc.buffalo.edu by ubvms.cc.buffalo.edu (PMDF V4.3-9 #5889) id <01HX4VXQSSXC8Y2GHW@ubvms.cc.buffalo.edu>; Wed, 01 Nov 1995 16:34:24 -0500 (EST) Date: Wed, 01 Nov 1995 16:34:24 -0500 (EST) From: "Dr. Zhengwei Su" Subject: Polarization functions for transition metals? To: chemistry@ccl.net Message-id: <01HX4VXQY7SI8Y2GHW@ubvms.cc.buffalo.edu> Organization: University at Buffalo X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: CHE9985 MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear CCLers: Are there optimized parameters for f-type polarization functions for first-row transition metals such as Fe, Co and Ni? Any pointers will be appreciated. Z. Su SUNY at Buffalo From te_meehan@ccmail.pnl.gov Wed Nov 1 22:01:40 1995 Received: from pnl.gov for te_meehan@ccmail.pnl.gov by www.ccl.net (8.6.10/950822.1) id VAA23558; Wed, 1 Nov 1995 21:53:05 -0500 From: Received: from ccmail.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01HX50X0YOQO8Y4WPY@pnl.gov>; Wed, 01 Nov 1995 18:52:56 -0800 (PST) Date: Wed, 01 Nov 1995 18:50 -0800 (PST) Subject: IRC in MOPAC To: chemistry@www.ccl.net Message-id: <01HX50X100S28Y4WPY@pnl.gov> MIME-version: 1.0 Content-transfer-encoding: 7BIT To the_list: I've been trying to run the IRC option in MOPAC, but the calculation progresses on only one side of the reaction path. Does anyone use IRC in MOPAC and how can I get it to follow both sides of a transition state? Thanks for any replies. Tim Meehan te_meehan@pnl.gov