From Schiffer@MSMWIA.hoechst.hoechst-ag.d400.de Tue Sep 24 08:31:09 1996 Received: from ixgate02.dfnrelay.d400.de for Schiffer@MSMWIA.hoechst.hoechst-ag.d400.de by www.ccl.net (8.7.5/950822.1) id IAA01584; Tue, 24 Sep 1996 08:26:09 -0400 (EDT) X400-Received: by mta d400relay in /PRMD=dfnrelay/ADMD=d400/C=de/; Relayed; Tue, 24 Sep 1996 14:25:30 +0200 X400-Received: by /PRMD=HOECHST-AG/ADMD=D400/C=DE/; Relayed; Tue, 24 Sep 1996 14:22:58 +0200 X400-Received: by /PRMD=HOECHST-AG-MSM2/ADMD=DBP/C=DE/; Relayed; Tue, 24 Sep 1996 14:20:17 +0200 X400-Received: by /PRMD=HOECHST-AG-MSM/ADMD=DBP/C=DE/; Relayed; Tue, 24 Sep 1996 18:29:32 +0200 Date: Tue, 24 Sep 1996 18:29:32 +0200 X400-Originator: Schiffer@MSMWIA.hoechst.hoechst-ag.d400.de X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=HOECHST-AG/ADMD=D400/C=DE/;0009700003627526000002] X400-Content-Type: P2-1984 (2) Content-Identifier: CSI NC V3.0 From: "Schiffer, Heinz, Dr., WIA / SC" Message-ID: <0047698A.MAI*/S=Schiffer/OU=MSMWIA/O=HOECHST/PRMD=hoechst-ag/ADMD=dbp/C=de/@MHS> To: CCL (Receipt Notification Requested) (Non Receipt Notification Requested) Subject: BSSE and semi-empirical methods MIME-version: 1.0 Content-type: multipart/mixed; boundary="1Rd0tXUFF3XU4B3FsABWvYyIBIRfeGYD" --1Rd0tXUFF3XU4B3FsABWvYyIBIRfeGYD Content-type: text/plain; charset="us-ascii" Dear netters, I am thinking about the calculation of the BSSE with semi-empirical methods. As far as I understand the whole thing, the BSSE is largest with minimal basis sets. Therefore I expect large BSSEs with semi-empirical methods. It would be very nice to hear your opinien on that. On the other hand : Does it make sense at all to compute weak interactions with semi-empirical methods ? Ciao, Heinz [[ ADDRESS.TXT : 3681 in ADDRESS.TXT ]] --1Rd0tXUFF3XU4B3FsABWvYyIBIRfeGYD Content-type: text/plain; charset="us-ascii" ------------------------------------------------------- Dr. Heinz Schiffer 65926 Frankfurt am Main Hoechst AG Phone ++49-69-305-2330 Scientific Computing Fax ++49-69-305-81162 Email : schiffer@wia.hoechst-ag.d400.de schiffer@msmwia.hoechst.hoechst-ag.d400.de ------------------------------------------------------- --1Rd0tXUFF3XU4B3FsABWvYyIBIRfeGYD-- From smb@smb.chem.niu.edu Tue Sep 24 10:31:11 1996 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.7.5/950822.1) id KAA02306; Tue, 24 Sep 1996 10:09:34 -0400 (EDT) Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA29039 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net>); Tue, 24 Sep 1996 09:09:35 -0500 Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA26689; Tue, 24 Sep 96 07:34:04 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA12799; Tue, 24 Sep 96 07:34:03 -0500 Received: by smb.chem.niu.edu (940816.SGI.8.6.9/940406.SGI) for CHEMISTRY@www.ccl.net id HAA22100; Tue, 24 Sep 1996 07:44:04 -0500 Date: Tue, 24 Sep 1996 07:44:04 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <199609241244.HAA22100@smb.chem.niu.edu> To: CHEMISTRY@www.ccl.net Subject: ECCC-3 Reminder Just a reminder that abstracts for the Third Electornic Computational Chemistry Conference are due one week from today, September 30, 1996. Full information on the conference, along with the form for submitting an abstract, are available on the web at http://hackberry.chem.niu.edu/ECCC3 Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From pis_diez@nahuel.biol.unlp.edu.ar Tue Sep 24 11:31:16 1996 Received: from biol.unlp.edu.ar for pis_diez@nahuel.biol.unlp.edu.ar by www.ccl.net (8.7.5/950822.1) id KAA02640; Tue, 24 Sep 1996 10:52:28 -0400 (EDT) Received: from jubert.biol.unlp.edu.ar (jubert.biol.unlp.edu.ar [163.10.7.25]) by biol.unlp.edu.ar (8.6.9/8.6.9) with SMTP id LAA13376 for ; Tue, 24 Sep 1996 11:19:52 -0300 Date: Tue, 24 Sep 1996 11:19:52 -0300 Message-Id: <199609241419.LAA13376@biol.unlp.edu.ar> X-Sender: pis_diez@nahuel.biol.unlp.edu.ar X-Mailer: Windows Eudora Version 1.4.3 Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="=====================_843589184==_" To: chemistry@www.ccl.net From: pis_diez@nahuel.biol.unlp.edu.ar (Reinaldo Pis Diez) Subject: Summary on DGauss basis sets and references X-Attachments: C:\WINDOWS\INTERNET\PIS_DIEZ\DGAUSS.MBX; --=====================_843589184==_ Content-Type: text/plain; charset="us-ascii" --=====================_843589184==_ Content-Type: text/plain; charset="us-ascii" Hi netters LAst week I posted the following to the net: >I was looking for info on basis sets to use in LCGTO-based DFT methods, >specially on the Gaussian Basis Sets Order Form. I've found basis of >quality DZVP, DZVPP (or DZVP2) and TZVP there and the same reference is >quoted for all of them: N Godbout, DR Salahub, J Andzelm and E Wimmer, >Can J Chem 70 (1992) 560. >However, when I tried this reference I've only found DZVPP basis and up >to Ne, no more! Even the authors say in subsection 1.5, pp 561, >"Subsequent papers will include basis sets for atoms through xenon." >My question is: does anybody know of the existence of this "subsequent >paper" and others if any? I've received one mail from Wolfgang Roth at Duesseldorf(thanks Wolfgang!!): >another related reference is >J. Andzelm, E. Wimmer, J. Phys. Chem. 96(2) (1992) 1280 >You may find this basis in the WWW basis set library from pnl >http://wserv.dl.ac.uk:800/emsl_pnl/basisform.html (this is the >european mirror site I'm using; i didn't find the original address) >Cray Inc. which sells DGauss has also an information Web page about >this basis sets. Unfortunately I lost the address but you may look >which a standard web crawler like altavista for the Title of this >page: "DGauss Standard basis Sets" There, the all Basis sets are >included. Well, I also have this reference and it can be considered as the presentation of DGauss. When you read section III.A, pp 1284, the following is found: " ...To this end, new all-electron LSD optimized basis sets have been developed [ref 55] for all elements from H to Xe and are used in the present investigation...". A glance at the reference list shows that ref 55 is that of N Godbout, DR Salahub, J Andzelm and E Wimmer, Can J Chem in press. In summary, it seems as whether the famous "subsequent paper" doesn't exist. Nevertheless, let me stress that if you do really need the basis, you can find them at Gaussian Basis Sets Order Form from pnl. You must only be careful with the references cited there. Regards, Reinaldo  --=====================_843589184==_-- From qibvigap@lg.ehu.es Tue Sep 24 12:31:18 1996 Received: from lgsx01.lg.ehu.es for qibvigap@lg.ehu.es by www.ccl.net (8.7.5/950822.1) id MAA03530; Tue, 24 Sep 1996 12:29:17 -0400 (EDT) Received: from lgdx02.lg.ehu.es by lgsx01.lg.ehu.es (4.1/4.7 ) id AA13795; Tue, 24 Sep 96 18:28:44 +0100 Received: by lgdx02.lg.ehu.es (5.65/4.7) id AA02994; Tue, 24 Sep 1996 18:36:43 +0100 Date: Tue, 24 Sep 1996 18:36:43 +0100 (WET DST) From: Pablo Vitoria Garcia X-Sender: qibvigap@lgdx02 To: ccl Subject: Help with message in Gaussian94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Could anybody tell me what the marked (>>>>) messages mean (I understand the English :-))when they appear in the .out file of a Gaussian job? Thanks a lot 96 alpha electrons 96 beta electrons nuclear repulsion energy 2467.2165270904 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.527D-01 Projected Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. >>>> Problem detected with inexpensive integrals. >>>> Switching to full accuracy and repeating last cycle. -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lgdx02.lg.ehu.es Phone: +34 4 4647700 Ext. 2450 -------------------------------------------------------------------------------- From vijaya@chem.psu.edu Tue Sep 24 14:31:21 1996 Received: from r02n05.cac.psu.edu for vijaya@chem.psu.edu by www.ccl.net (8.7.5/950822.1) id NAA04224; Tue, 24 Sep 1996 13:51:31 -0400 (EDT) From: Received: from portal.chem.psu.edu (portal.chem.psu.edu [128.118.30.200]) by r02n05.cac.psu.edu (8.7.5/8.6.12) with SMTP id RAA42728 for ; Tue, 24 Sep 1996 17:51:32 GMT Received: from xeno.chem.psu.edu by portal.chem.psu.edu (8.6.10/RS6000-Server-1.0) id NAA17231; Tue, 24 Sep 1996 13:51:31 -0400 Received: by xeno.chem.psu.edu (AIX 3.2/UCB 5.64/Client-1.0) id AA20441; Tue, 24 Sep 1996 13:45:09 -0400 Date: Tue, 24 Sep 1996 13:45:09 -0400 Message-Id: <9609241745.AA20441@xeno.chem.psu.edu> To: chemistry@www.ccl.net Subject: charmm Can you please send me the information on who sells the commercial version of Charmm? Thanks Vijaya Kumar Pidugu From PHogue@space.honeywell.com Tue Sep 24 15:31:11 1996 Received: from fl51mail.space.honeywell.com for PHogue@space.honeywell.com by www.ccl.net (8.7.5/950822.1) id OAA04802; Tue, 24 Sep 1996 14:55:23 -0400 (EDT) Received: from fl51m03.space.honeywell.com by fl51mail.space.honeywell.com with SMTP (1.38.193.5/16.2) id AA08608; Tue, 24 Sep 1996 15:03:49 -0400 Received: by fl51m03.space.honeywell.com with Microsoft Exchange (IMC 4.0.838.14) id <01BBAA29.2C9FC5B0@fl51m03.space.honeywell.com>; Tue, 24 Sep 1996 15:00:50 -0400 Message-Id: From: "Hogue, Pat (AZ76)" To: CCL Subject: Tricresyl Phosphate Date: Tue, 24 Sep 1996 11:53:00 -0400 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.838.14 Encoding: 10 TEXT Help! A DSC scan of industrially pure p-tricresyl phosphate (Akzo Syn-O-Add 8484) (TCP) shows a feature at about -13C that consists of a small endotherm followed by a rather large exotherm. The feature looks like a chemical reaction! This same feature appears in DSC scans of grease made from sodium soap thickened naphthenic to which this TCP is added at 2% by weight. Has anyone heard of, or modeled, phosphate ester behavior like this? It is almost as if the ester dissociates at low temperature and then reforms upon heating. From dgregory@msi.com Tue Sep 24 16:31:15 1996 Received: from bioc1.msi.com for dgregory@msi.com by www.ccl.net (8.7.5/950822.1) id PAA05305; Tue, 24 Sep 1996 15:50:39 -0400 (EDT) Received: from biff.msi.com by bioc1.msi.com (5.64/0.0) id AA06270; Tue, 24 Sep 96 12:50:07 -0700 Received: from [146.202.16.6] by biff.biosym.com (4.1/SMI-4.1) id AA06575; Tue, 24 Sep 96 12:50:01 PDT X-Sender: dgregory@146.202.0.225 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 24 Sep 1996 12:51:07 -0700 To: chemistry@www.ccl.net From: dgregory@msi.com (Don Gregory) Subject: Re: CCL:charmm CHARMm is distributed by Molecular Simulations Inc. (MSI) based in San Diego. The best way to obtain information about this and any of MSI's products, is to review our web site, "www.msi.com" On this site, as well, are the names and locations of all of MSI's world-wide sales managers. The best thing to do would be to contact the appropriate sales manager for pricing information. For technical information, you can contact the appropriate product manager (myself in this case). Don Gregory At 10:45 AM 9/24/96, wrote: >Can you please send me the information on who sells the commercial >version of Charmm? >Thanks >Vijaya Kumar Pidugu > Dr. Don Gregory (dgregory@msi.com) Molecular Simulations Inc. 9685 Scranton Rd. San Diego, CA 92121 (619) 546-5331 http://www.msi.com