From m.dooley@mailbox.uq.edu.au Tue Apr 15 03:36:20 1997 Received: from bunyip.cc.uq.edu.au for m.dooley@mailbox.uq.edu.au by www.ccl.net (8.8.3/950822.1) id CAA29513; Tue, 15 Apr 1997 02:52:03 -0400 (EDT) Received: from peta.ddd.uq.oz.au (peta.ddd.uq.edu.au [130.102.118.65]) by bunyip.cc.uq.edu.au (8.8.5/8.8.5) with SMTP id QAA08634 for <@bunyip.cc.uq.oz.au:chemistry@www.ccl.net>; Tue, 15 Apr 1997 16:51:43 +1000 Received: from extreme.ddd.uq.oz.au by peta.ddd.uq.oz.au via ESMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI) for <@peta.ddd.uq.oz.au:chemistry@www.ccl.net> id QAA09955; Tue, 15 Apr 1997 16:53:36 -1000 Received: from chico.ddd.uq.oz.au by extreme.ddd.uq.oz.au via ESMTP (951211.SGI.8.6.12.PATCH1502/951211.SGI) for <@extreme.ddd.uq.oz.au:chemistry@www.ccl.net> id RAA26824; Tue, 15 Apr 1997 17:51:40 -0700 Received: from chico.ddd.uq.oz.au by chico.ddd.uq.oz.au via SMTP (951211.SGI.8.6.12.PATCH1042/940406.SGI.AUTO) for id QAA10118; Tue, 15 Apr 1997 16:51:50 -0700 Sender: dooley@mailbox.uq.edu.au Message-ID: <33541496.2781@mailbox.uq.edu.au> Date: Tue, 15 Apr 1997 16:51:50 -0700 From: Michael Dooley X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP20) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: QCPE program 429 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear All, Can anyone show me the long ASCII format surface file generated by the MS program. Is QCPE 429 only available for VAX or is there a version that will run on an SGI? Michael -- Michael Dooley Centre for Drug Design and Development The University of Queensland Brisbane Qld 4072 Australia m.dooley@mailbox.uq.edu.au From neuber@exp.bessy.de Tue Apr 15 04:36:20 1997 Received: from metaxa.exp.bessy.de for neuber@exp.bessy.de by www.ccl.net (8.8.3/950822.1) id EAA29908; Tue, 15 Apr 1997 04:15:40 -0400 (EDT) Received: from bes704.exp.bessy.de by metaxa.exp.bessy.de (MX V4.1 VAX) with SMTP; Tue, 15 Apr 1997 10:15:29 MET_DST Received: by bes704.exp.bessy.de with Microsoft Mail id <01BC4986.1A913320@bes704.exp.bessy.de>; Tue, 15 Apr 1997 10:16:37 +-200 Message-ID: <01BC4986.1A913320@bes704.exp.bessy.de> From: Michael Neuber To: "'chemistry@www.ccl.net'" Subject: Thanks to all Scharparameter etc. Date: Tue, 15 Apr 1997 10:16:36 +-200 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear all! Thanks a lot to all who gave ideas and also verification, that the German word >Scharparameter< may be translated to the Englisch word >array parameter<, but also may be used in the same form in English as it is in German. Every success for your ongoing work ! Michael @ Berlin _______________________________ Dr. Michael Neuber University of Heidelberg c/o BESSY Lentzeallee 100 14195 Berlin / Germany neuber@exp.bessy.de From hp003@dra.hmg.gb Tue Apr 15 11:36:24 1997 Received: from relay.mod.uk for hp003@dra.hmg.gb by www.ccl.net (8.8.3/950822.1) id KAA01708; Tue, 15 Apr 1997 10:59:52 -0400 (EDT) Received: from hermes.dra.hmg.gb by relay.mod.uk with local SMTP id ; Tue, 15 Apr 1997 15:59:41 +0100 Received: from THEORY.dra.hmg.gb by hermes.dra.hmg.gb (MX V4.2 VAX) with SMTP; Tue, 15 Apr 1997 15:59:37 GMT Received: from maxwell.dra.hmg.gb by THEORY.dra.hmg.gb with ESMTP (1.39.111.2/16.2) id AA099346376; Tue, 15 Apr 1997 15:59:36 +0100 Received: by maxwell.dra.hmg.gb (950413.SGI.8.6.12/931108.SGI.AUTO.ANONFTP) for chemistry@www.ccl.net id PAA05048; Tue, 15 Apr 1997 15:59:38 +0100 From: "Mike Fearn" Message-ID: <9704151559.ZM5046@unknown.zmail.host> Date: Tue, 15 Apr 1997 15:59:38 +0100 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: MOSOL package MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL'ers, We're thinking of purchasing the MOSOL package via the QCPE program in order to model point defects within crystals containing elements such as silicon, zinc, phosphorous, germanium and carbon. I have a few queries which I'd very much appreciate any comments on. The package description, available via CCL mentions parameters are available for all the elements I mention above except zinc. Can MOSOL handle zinc ? Has anyone any experience of such calculations ? Is it realistic to do structure relaxations on systems of around 60-100 atoms on top-end workstations (e.g SGI, HP) ? We are also interested in any general comments from existing users of the package on issues such as setup, documentation, accuracy and facilities ? I will summarise responses to the list. Regards, Mike Fearn. -- ------------------------------------------------------------------- | Mike Fearn, Tel : UK (01684) 896536 | | Room PA101, Fax : UK (01684) 896150 | | D.R.A, Malvern, | | Worcs. WR14 3PS Email : hp003@dra.hmg.gb | ------------------------------------------------------------------- From llalas@SMTP.VWRSP.COM Tue Apr 15 17:36:28 1997 Received: from relay1.smtp.psi.net for llalas@SMTP.VWRSP.COM by www.ccl.net (8.8.3/950822.1) id QAA03679; Tue, 15 Apr 1997 16:39:44 -0400 (EDT) From: Received: from SMTP.VWRSP.COM by relay1.smtp.psi.net (8.8.3/SMI-5.4-PSI) id QAA12863; Tue, 15 Apr 1997 16:38:48 -0400 (EDT) Received: from ccMail by SMTP.VWRSP.COM (SMTPLINK V2.11.01) id AA861146952; Tue, 15 Apr 97 15:33:01 est Date: Tue, 15 Apr 97 15:33:01 est Message-Id: <9703158611.AA861146952@SMTP.VWRSP.COM> To: chemistry@www.ccl.net Subject: Re: CCL:MOSOL package ______________________________ Reply Separator _________________________________ Dearest Colleagues - can anyone give me a direction on where i can find information on UV/vis on inorganic, preferably, metal-ligand structures. I am trying to analyze a uv/vis spectra of (CpFe(CO)[sub 2][sub 2] and (Cp*Fe(CO)[sub 2][sub 2].. Thanks, Louis Lalas From irikura@mailserver.nist.gov Tue Apr 15 17:45:18 1997 Received: from email.nist.gov for irikura@mailserver.nist.gov by www.ccl.net (8.8.3/950822.1) id QAA03678; Tue, 15 Apr 1997 16:39:44 -0400 (EDT) Received: from bratsche by email.nist.gov (SMI-8.6/SMI-SVR4) id QAA20417; Tue, 15 Apr 1997 16:38:04 -0400 Message-Id: <3.0.1.32.19970415164057.00665da0@mailserver3.nist.gov> X-Sender: irikura@mailserver3.nist.gov X-Mailer: Windows Eudora Pro Version 3.0.1 (32) Date: Tue, 15 Apr 1997 16:40:57 -0400 To: chemistry@www.ccl.net From: Karl Irikura Subject: surface area of positive/negative isopotentials? Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear colleagues, Someone here at NIST is interested in calculating the surface area of electrostatic isopotentials (not density isosurfaces but potential isosurfaces) generated from HF calculations. Do you know which commercial/academic codes can do this? It doesn't appear that Gaussian or GAMESS can do it (but hopefully I'm wrong about that). Thanks for any help! Karl Irikura ---------------------------------------------- Dr. Karl K. Irikura Physical and Chemical Properties Division National Institute of Standards and Technology Gaithersburg, MD 20899 voice: 301-975-2510 fax: 301-975-3670 e-mail: karl.irikura@nist.gov ----------------------------------------------