Subject: Re: CCL:ccl: electronic structure of glass

From: Alain Kessi <[email-masked]>
Date: Fri, 31 Jan 1997 10:00:01 +0100

Dmol, a DFT code commercially sold by MSI (http://www.msi.com), will
deal with all atoms which can be treated non-relativistically.

-- Alain Kessi ([email-masked]), at Paul Scherrer Institut, Zurich
     ++++ stop the execution of Mumia Abu-Jamal ++++
 ++++ if you agree copy these 3 sentences in your own sig ++++
++++ see: http://www.xs4all.nl/~tank/spg-l/sigaction.htm ++++

---

From: Ernest Chamot <[email-masked]>
Date: Fri, 31 Jan 97 09:36:07 CST

Hi Dr. Ling,

I too would be interested in:

>I want to some references about calculation of electronic structure  of
>oxide or halide glass systems.

Please summarize the replies to the list.

So far as  your request:

>Also I want to know which program ( ab initio or semiempirical) can treat
>elements like Mo, Cu, W, Ag and V.

The Chamot Labs web page maintains a Periodic Table of the Elements, giving
the computational methods available for each element.  Molybdenum, for
instance, can be modeled with the MM2+, SYBYL, and ESFF force fields; INDO/1
and PM3(tm) semiempirical parameterizations; and the STO-nG, n-21-G, DNP,
MINI, MIDI, and ECP ab initio basis sets.  There is also a summary of
modeling methods and which methods and capabilities are available within the
different software packages.  (I try to keep this up to date, but if anyone
has information to add, or a correction to make, I welcome the input.)  The
Chamot Labs web page is currently at:

 http://www.xnet.com/~chamotlb

but we are in the process of moving to www.chamotlabs.com.

EC
---
Ernest Chamot
Chamot Labs, Inc.
530 E. Hillside Rd.
Naperville, Illinois 60540
(630)637-1559
[email-masked]
http://www.xnet.com/~chamotlb

From: [email-masked]
To: "[email-masked]'" <[email-masked]>
Subject: Oxide & Halide Glasses

If you receive any references, I would be interested in learning about
them.  I think there is very little out there because the size of the
cluster needed to adequately represent the amorphous structure of oxide
glasses make such calculations extremely long.  There have been some
calculations on SiO2 clusters (with Gaussian) containing about 15 or so
heavy atoms (terminated with H) by people at NIST in the United States. 
(I can't locate the author's names).  There has also been some work
reported by Corning Inc. on defect centers in SiO2 glass.  Again, I
can't locate the actual reference but one of the authors of that work
may be M. P. Teter.  Sorry I could not be of more help.

Please do not associate my name with these comments in any summary to
the entire CCL list.

Dr. **** ***
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     _/_/_/_/          FANG Ling
    _/                 Dept. of Physics    
   _/_/_/_/            National Univ. of Singapore 
  _/                   Lower Kent Ridge Rd.
__/    _/              Singapore 119260       
      _/               Tel.7722605 
     _/
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