From echamot%!at!%xnet.com Wed Mar 5 10:17:52 1997 Date: Fri, 31 Jan 97 09:36:07 CST From: Ernest Chamot To: "FANG L." Subject: 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'" 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. **** *** ---------------------------------------------------- _/_/_/_/ FANG Ling _/ Dept. of Physics _/_/_/_/ National Univ. of Singapore _/ Lower Kent Ridge Rd. __/ _/ Singapore 119260 _/ Tel.7722605 _/ _/_/_/ ----------------------------------------------------