Subject: RE: Babel

From: "Fulton CR (Charles)" <[email-masked]>
Date: Wed, 20 Sep 2000 08:50:06 -0500

> What seems desperately missing is a unix version (which for me needs to be
> usable on a Sun) which can read g98 output.
> 
	I have written a few gaussian98 extracting programs in perl, if your
interested. One of which does a simple (xyz coordinates) conversion to cml.
Another perl program that will read in a large number of g98 outputs extract
the data and dump into a nice tab delimited data file.

	I took some time a few months back to look at the babel code for
reading gaussian94 input, I believe it would be pretty trivial for a real
programmer (tm) to modify that code to read gaussian98 outputs. The biggest
change from g94 -> g98 (as far as just getting the xyz coordinates) is in
the "Standard orientation" section. The number of fields is different. 

	You should definitely take a look at both the cml site and Jmol. 

	-charlie

> ------------------------------------------------------------------------
> "Open your source and they will come" - various. 
> 
> Charles Fulton
> Catalyst Skill Center
> Union Carbide Corporation
> S. Charleston, WV.  phone: (304) 747-3175 email: [email-masked]
> 
>