Subject: XMOL animations from G94 output

From: <[email-masked]>
Date: Sun, 7 Apr 1996 15:55:04 +1000 (EETDT)

Hi everyone and Happy Easter.

I am trying to sort out the problem of displaying animations of
frequency calculations obtained from Gaussian 94 using XMOL.
I would like to share my thoughts and seek assistance. I have
a number of points:-

xvibs obtainable from CCL does an excellent job with G92, but
I think it reads the first of the two ways G92 outputs frequencies.
G94 only outputs the 2nd, so I think xvibs does not work with G94.
I am right?

I also obtained, some time ago before I purchased  G94, g94toxyz.
This appears to just read the Z-matrix so it could perhaps animate
an optimisation, but not a frequency. Again, am I correct? Also, I
do not know where I got g94toxyz from. Who do I give credit for
this code to? Is there any documentation? I only have the c code.

I tried g92vib which needs nawk. I do not have nawk and I got odd
results with awk and gawk. Does this work with G94?  

I was able to animate the optimisation from G92 with xmol, but I
have yet to try this with G94. Does anyone have experience of that.
This was using the G92 output directly with xmol.

Cheers, Brian.
--
        Associate Professor Brian Salter-Duke (Brian Duke)
School of Mathematical and Physical Sciences, Northern Territory University,
  Darwin, NT 0909, Australia.  Phone 089-466702. Fax 089-410460
e-mail: [email-masked]  WWW http://lacebark.ntu.edu.au/chemistry