From raf.bruyndonckx@unifr.ch Mon Aug 10 11:31:36 1998 Received: from siufuxsun03.unifr.ch (siufuxsun03.unifr.ch [134.21.13.53]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA12036 Mon, 10 Aug 1998 11:31:35 -0400 (EDT) Received: from ufper6.unifr.ch [134.21.14.66] by siufuxsun03.unifr.ch with smtp (Exim 1.82 #4) id 0z5tv5-0002ep-00; Mon, 10 Aug 1998 17:31:35 +0200 Received: from unifr.ch by UFPER6.UNIFR.CH via Pony Express SMTP with TCP (v8.1.1-dmr001); Mon, 10 Aug 98 17:31:34 MET Sender: rbruyn@unifr.ch Message-ID: <35CF1432.F1816953@unifr.ch> Date: Mon, 10 Aug 1998 17:39:32 +0200 From: Raf Bruyndonckx Organization: University of Fribourg X-Mailer: Mozilla 4.02 [en] (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Spin-orbit coupling constants Content-Type: multipart/alternative; boundary="------------69314FBF39BCC7026A015551" --------------69314FBF39BCC7026A015551 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I am looking for a way to obtain the spin-orbit coupling parameters (orbital-dependent). It is actually the expectation value of (1/r . dV/dr). Does anybody know of a program which does calculate these constants (for atoms)? (preferably freeware) Or do you have any reference on calculations already performed? Thanks in advance. Raf -- Raf Bruyndonckx Department of Inorganic Chemistry Univ Fribourg (Suisse) Perolles Tel: ++41 26 300 87 49 Fax: ++41 26 300 97 38 mailto:Raf.Bruyndonckx@unifr.ch http://sgich1.unifr.ch/ac/phd/rbruyn/ --------------69314FBF39BCC7026A015551 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers,
 
 

I am looking for a way to obtain the spin-orbit coupling parameters (orbital-dependent). It is actually the expectation value of (1/r . dV/dr).
Does anybody know of a program which does calculate these constants (for atoms)? (preferably freeware)
Or do you have any reference on calculations already performed?
 

Thanks in advance.
 

Raf
  

-- 

Raf Bruyndonckx
Department of Inorganic Chemistry
Univ Fribourg (Suisse)
Perolles

Tel: ++41 26 300 87 49
Fax: ++41 26 300 97 38

mailto:Raf.Bruyndonckx@unifr.ch

http://sgich1.unifr.ch/ac/phd/rbruyn/
  --------------69314FBF39BCC7026A015551-- From kmtakita@knowledgefoundation.com Mon Aug 10 15:07:08 1998 Received: from dfw-ix7.ix.netcom.com (dfw-ix7.ix.netcom.com [206.214.98.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA13925 Mon, 10 Aug 1998 15:07:08 -0400 (EDT) Received: (from smap@localhost) by dfw-ix7.ix.netcom.com (8.8.4/8.8.4) id OAA28921 for ; Mon, 10 Aug 1998 14:06:38 -0500 (CDT) Received: from bst-ma3-01.ix.netcom.com(205.186.73.97) by dfw-ix7.ix.netcom.com via smap (V1.3) id rma028897; Mon Aug 10 14:06:19 1998 Received: by localhost with Microsoft MAPI; Mon, 10 Aug 1998 15:07:39 -0400 Message-ID: <01BDC470.9D4B9740.kmtakita@knowledgefoundation.com> From: Kim Takita To: "'chemistry@www.ccl.net'" Subject: Combinatorial Approaches & Computation Requirements Date: Mon, 10 Aug 1998 15:05:59 -0400 X-Mailer: Microsoft Internet E-mail/MAPI - 8.0.0.4211 Encoding: 43 TEXT This symposium might be of interest and includes discussion of computation requirements, robotics and automated tools. If you would like more complete information, please email me at kmtakita@knowledgefoundation.com, and I will send you a text file. Please provide your mailing address if you would like to receive a complete brochure (our web-site is not up yet). Thank you for your time. 1st Announcement and Call for Posters How to Effectively Utilize Combinatorial Approaches for New Materials Discovery January 21-22, 1999 * San Jose, California Polymers * Catalysis * Electronic Materials Designed Specifically for Organizations Exploring One of the Most Exciting Scientific Debates Today: How does the combinatorial chemistry approach compare with other scale-up technologies for lead identification AND optimization? 3 Specific Application Sessions Polymeric Materials Catalysis Electronic Materials Successful Case Studies Hurdles to Overcome Analytical Considerations Automation Ultra-Fast Assays Latest Data and Insights from Industrial, Government and Academic Researchers Interactive Discussion Sessions Targets for Opportunity Benchmarking and Comparative Technology Review Chemometric techniques and mathematical models "Combination" approaches vs. "Pure" Combi-Chem Informal Networking Opportunities with Potential Research Partners and Collaborators For more information, contact Kim Takita at the address below. ------------------------------------------------ Kim Takita The Knowledge Foundation, Inc. Email: kmtakita@knowledgefoundation.com