From chemistry-request@www.ccl.net Tue Jan 26 07:20:52 1999 Received: from pcjan.chemie.uni-leipzig.de (hofmann@pcjan.chemie.uni-leipzig.de [139.18.5.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA06806 Tue, 26 Jan 1999 07:20:49 -0500 (EST) Received: from localhost (hofmann@localhost) by pcjan.chemie.uni-leipzig.de (8.8.5/8.8.5) with SMTP id NAA02784 for ; Tue, 26 Jan 1999 13:22:58 -0700 X-Authentication-Warning: pcjan.chemie.uni-leipzig.de: hofmann owned process doing -bs Date: Tue, 26 Jan 1999 13:22:58 -0700 (MST) From: Alexander Hofmann X-Sender: hofmann@pcjan.chemie.uni-leipzig.de To: chemistry@www.ccl.net Subject: topological elctron density analysis Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello together, does anybody know sth. about the availability of PROAIMS or related programs to do topological elctron density analysis? Freeware would be very nice. Thanks & best regards Alex ------------------------------------------------------------------------- | | | | Alexander Hofmann | Phone (office) +49-341-97-36337 | | Wilhelm-Ostwald-Institut fuer | Fax (office) +49-341-97-30099 | | Physikalische und Theoretische | | | Chemie | | | Augustusplatz 10-11 | hofmann@thkin.pci.uni-leipzig.de | | | | | D-04109 Leipzig | http://www.uni-leipzig.de/~quant | | | /hofmann/alex.html | ------------------------------------------------------------------------- From chemistry-request@www.ccl.net Tue Jan 26 09:41:50 1999 Received: from pcjan.chemie.uni-leipzig.de (hofmann@pcjan.chemie.uni-leipzig.de [139.18.5.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA08410 Tue, 26 Jan 1999 09:41:48 -0500 (EST) Received: from localhost (hofmann@localhost) by pcjan.chemie.uni-leipzig.de (8.8.5/8.8.5) with SMTP id PAA02967 for ; Tue, 26 Jan 1999 15:43:50 -0700 X-Authentication-Warning: pcjan.chemie.uni-leipzig.de: hofmann owned process doing -bs Date: Tue, 26 Jan 1999 15:43:49 -0700 (MST) From: Alexander Hofmann X-Sender: hofmann@pcjan.chemie.uni-leipzig.de To: chemistry@www.ccl.net Subject: Summary: topological elctron density analysis Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thank you all, it turned out, that almost everybody uses the free PROAIM of Richard Bader's group, McMaster University, Canada. Here's the link: http://www.chemistry.mcmaster.ca/aimpac/ Thanks again to all responders and of course to Richard Bader for making the program available to everyone. Alexander ------------------------------------------------------------------------- | | | | Alexander Hofmann | Phone (office) +49-341-97-36337 | | Wilhelm-Ostwald-Institut fuer | Fax (office) +49-341-97-30099 | | Physikalische und Theoretische | | | Chemie | | | Augustusplatz 10-11 | hofmann@thkin.pci.uni-leipzig.de | | | | | D-04109 Leipzig | http://www.uni-leipzig.de/~quant | | | /hofmann/alex.html | ------------------------------------------------------------------------- From chemistry-request@www.ccl.net Tue Jan 26 10:09:47 1999 Received: from mcmail.cis.McMaster.CA (mattacf@mcmail.CIS.McMaster.CA [130.113.20.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA08758 Tue, 26 Jan 1999 10:09:46 -0500 (EST) Received: from localhost (mattacf@localhost) by mcmail.cis.McMaster.CA (8.8.8/8.8.8) with SMTP id KAA05753; Tue, 26 Jan 1999 10:05:06 -0500 (EST) Date: Tue, 26 Jan 1999 10:05:06 -0500 (EST) From: "C.F. Matta" To: Alexander Hofmann cc: chemistry@www.ccl.net Subject: Re: CCL:topological elctron density analysis In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Alex, You can find all the AIM software free of charge at: http://www.chemistry.mcmaster.ca/aimpac/ Cherif ....................................................................... Cherif F. Matta tel. (905) 525-9140 ext. 22502 Chemistry Department fax (905) 522-2509 McMaster University Hamilton, Ontario, CANADA L8S 4M1. ....................................................................... On Tue, 26 Jan 1999, Alexander Hofmann wrote: > Hello together, > > does anybody know sth. about the availability of PROAIMS or related > programs to do topological elctron density analysis? Freeware would be > very nice. > > Thanks & best regards > > Alex > > > > ------------------------------------------------------------------------- > | | | > | Alexander Hofmann | Phone (office) +49-341-97-36337 | > | Wilhelm-Ostwald-Institut fuer | Fax (office) +49-341-97-30099 | > | Physikalische und Theoretische | | > | Chemie | | > | Augustusplatz 10-11 | hofmann@thkin.pci.uni-leipzig.de | > | | | > | D-04109 Leipzig | http://www.uni-leipzig.de/~quant | > | | /hofmann/alex.html | > ------------------------------------------------------------------------- > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: hofmann@thkin.pci.uni-leipzig.de > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From chemistry-request@www.ccl.net Tue Jan 26 12:38:12 1999 Received: from highscreen.int.pan.wroc.pl (root@highscreen.int.pan.wroc.pl [156.17.85.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA11873 Tue, 26 Jan 1999 12:38:02 -0500 (EST) Received: from bVIIIp111.int.pan.wroc.pl (b8p111.int.pan.wroc.pl [156.17.85.46]) by highscreen.int.pan.wroc.pl (8.8.7/8.8.7) with SMTP id SAA09854 for ; Tue, 26 Jan 1999 18:38:25 +0100 Message-ID: <36ADFD38.5C89@highscreen.int.pan.wroc.pl> Date: Tue, 26 Jan 1999 18:36:56 +0100 From: Barbara Nissen Reply-To: nissen@int.pan.wroc.pl Organization: INTiBS PAN X-Mailer: Mozilla 3.01Gold (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: dielectric at the atomic level Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Colleagues, The Clausius-Mossotti equation relates to the bulk material. Has anyone encounered its use (with or without mdification) at the atomic level, please? Thank you. Barbara -- Dr Barbara Nissen Inst. of Low Temperature and Structure Research, PAS 2 Okolna Str., 50-950 Wroclaw, P.O. Box 937, Poland Tel +48 -(0)71- 34 350 21, Fax. +48-(0)71-44 10 29 From chemistry-request@www.ccl.net Mon Jan 25 23:17:04 1999 Received: from hotmail.com (law-f77.hotmail.com [209.185.131.140]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id XAA05643 Mon, 25 Jan 1999 23:17:00 -0500 (EST) Received: (qmail 26851 invoked by uid 0); 26 Jan 1999 04:16:20 -0000 Message-ID: <19990126041620.26850.qmail@hotmail.com> Received: from 128.205.126.42 by www.hotmail.com with HTTP; Mon, 25 Jan 1999 20:16:20 PST X-Originating-IP: [128.205.126.42] From: "Yirong Mo" To: chemistry@www.ccl.net Subject: Reduced mass in G94 Date: Mon, 25 Jan 1999 20:16:20 PST Mime-Version: 1.0 Content-Type: text/plain Dear CCLers: Is there any way to print out the reduced masses for various vibration modes in Gaussian-94? Thanks for your help, Yirong Mo (chymo@hotmail.com) ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com From chemistry-request@www.ccl.net Tue Jan 26 18:54:51 1999 Received: from almaak.usc.edu (almaak.usc.edu [128.125.253.166]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA05327 Tue, 26 Jan 1999 18:54:51 -0500 (EST) Received: from localhost (arno@localhost) by almaak.usc.edu (8.8.8/8.8.8/usc) with SMTP id PAA25730; Tue, 26 Jan 1999 15:53:43 -0800 (PST) Date: Tue, 26 Jan 1999 15:53:43 -0800 (PST) From: Arno Papazyan To: Barbara Nissen cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:dielectric at the atomic level In-Reply-To: <36ADFD38.5C89@highscreen.int.pan.wroc.pl> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Barbara, Clausius-Mossotti equation actually relates a bulk property (dielectric constant) to "microscopic properties" summarized as a "polarity parameter". The "polarity parameter" is actually a generalizable concept that can represent a material with permanant dipoles, or simply polarizability. So we have, (eps-1)/(eps+2) = 4/3 Pi eta where eta = rho mu^2 / (3 kT) for constituent particles with permanent dipoles eta = rho alpha for constituent particles with polarizabilities only rho is the number density of particles, alpha is "particle" polarizability, mu is permanent dipole magnitude, k is Boltzmann constant, T is absolute temperature, Pi is 3.14... and eps is the bulk dielectric constant. Of course, one has to use the Clausius-Mossotti equation where it actually applies. I don't know if I actually answered your question, but I hope this was helpful. Best regards, Arno Papazyan On Tue, 26 Jan 1999, Barbara Nissen wrote: > Dear Colleagues, > > The Clausius-Mossotti equation relates to the bulk material. Has > anyone encounered its use (with or without mdification) at the atomic > level, please? Thank you. > > Barbara > > -- > > Dr Barbara Nissen > Inst. of Low Temperature and Structure Research, PAS > 2 Okolna Str., 50-950 Wroclaw, P.O. Box 937, Poland > Tel +48 -(0)71- 34 350 21, Fax. +48-(0)71-44 10 29 > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: nissen@int.pan.wroc.pl > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > >