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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