Subject: Re: CCL:Ice Structure

From: Theoretical Chemistry Group <[email-masked]>
Date: Tue, 14 Nov 2000 10:04:10 +0100

You can look at 

http://www.ch.unito.it/ifm/teorica/compounds.html

Theoretical Chemistry Group
University of Torino
Via Giuria 5 - I 10125 Torino
Italy
Phone: +39 011 670 7564
Fax:	+39 011 670 7855
E mail 	[email-masked]

>At 18.09 07/11/00 +0530, you wrote:
>>Hi All,
>>
>>Does anybody know the references for X-ray crystal structural
>>parameters as well as theoretically calulated structures for Ice?
>>
>>With thanks,
>>
>>Dr. Tapan K. Ghanty
>>Chemistry Division
>>BARC, Trombay
>>Mumbai 400 085
>>India
>

---

From: Stefan Bromley <[email-masked]>
Date: Tue, 14 Nov 2000 14:17:44 +0000 (WET)

Hi,

I am trying to analyse Dmol4.0 DOS (*.dos) files through either Cerius2 or
InsightII. Cerius2, when going to DMOL and then analyse asks for extra
restart files even though the *.dos file is present in the relevant
directory and the only way it sems to continue is to rerun the job.
InsightII gives an error message (going through Dmol -> Analysis) saying
that the file format is wrong. In the past I have used InsightII to look
at Dmol3.5 DOS files to look at projected density of states and Gaussian
broadened total dos, etc but now the file format seems to have changed.
Does anyone know how the file format has changed in order that I can use
InsightII and/or does anyone know the necessary files needed to use the
option in Cerius2. 

Many thanks for your help in advance.

Stefan

________________________________________________________________________

Dr. S. T. Bromley
Royal Institution of Great Britain           Phone:  +44 (0)171-409-2992
Registered Charity Number 227938             Fax:    +44 (0)171-629-3569
Davy Faraday Research Laboratory             email:  [email-masked]
21 Albemarle Street             
LONDON W1X 4BS, UK                
________________________________________________________________________

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