Re: [Jmol-developers] MOPAC reader in HEAD: test files needed

[Bob H. <ha...@st...>]

Egon, see

http://www.stolaf.edu/people/hansonr/jmol/models

Two are there--H2O and 2-hydroxybutanone

Note that there are several options for MOPAC output files.
"xyz coordinates" is one of them. Are you reading the internal coord or 
the xyz coord?

Also, I have done some work similar to this using Chime. See

http://www.stolaf.edu/people/hansonr/imt/js/ir/C5H10O2/

One of the things that I have noticed in other apps that is very 
annoying is the overexaggeration of the vibrational movements. Are you 
allowing for that to be an adjustable display parameter--how vigorous to 
make the vibration? Also, how will jmol determine the actual vibrational 
display frequency? (Or are we talking here about just vector 
descriptions, not actual animations?)




Bob Hanson

Peter Murray-Rust wrote:

> At 21:53 31/05/2004 +0200, you wrote:
>
>
>> YY
>
>
> Can we find a few phase3 output files for Egon
>
> P.
>
>
>> Hi all,
>>
>> I've partly ported the MOPAC 97/2002 Reader from Jmol v9 to the v10 
>> preseries.
>> It includes reading of cartesian coordinates, but not the vibrations 
>> yet. And
>> I added reading partial atomic charges from the output files.
>>
>> CVS contains two 93 files, which work, but I have not been able to 
>> test it
>> with files other than these two...
>>
>> So, I would like to get a few additional test files:
>>
>> - geometry optimization output from 97 and 2002
>> - vibration (IR) calculations for 93, 97 and 2002
>>
>> Please only send files that can be redistributed along with Jmol.
>>
>> Egon
>>
>>
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>
> Peter Murray-Rust
> Unilever Centre for Molecular Informatics
> Chemistry Department, Cambridge University
> Lensfield Road, CAMBRIDGE, CB2 1EW, UK
> Tel: +44-1223-763069
>
>
>
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-- 

-- Robert M. Hanson, ha...@st..., 507-646-3107 
Professor of Chemistry, St. Olaf College 
1520 St. Olaf Ave., Northfield, MN 55057 
mailto:ha...@st... 
http://www.stolaf.edu/people/hansonr