Re: CCL:ccl: electronic structure of glass

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
 echamot #*at*# xnet.com
 http://www.xnet.com/~chamotlb
 From: tom.huff #*at*# owenscorning.com
 To: "'scip5031 #*at*# leonis.nus.sg'" <scip5031 #*at*#
 leonis.nus.sg>
 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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