Subject: AIM code

From: Alejandro Montoya <[email-masked]>
Date: Wed, 28 Jun 2000 14:52:12 -0500 (COT)

Hello CCLers,

I would apreciate if someone can point me on what is the best procedure
to obtained the Bond order using the AIM theory when the AIM code fails 
in G98 and an error message is obtained at the end of the file.  

 NO CONVERGENCE IN SVDSOL FOR SURFACE SHEET   14
 Error termination 
       
thanks in advance,

Regards,

---

From: "Stefan Fau" <[email-masked]>
Date: Wed, 28 Jun 2000 16:55:48 -0400

Hi Alejandro,

the AIM code was developed by Richard Bader's group in Canada
(I think at McMaster University). They have a download possibility
for the code on their web page.

The suite of programs is much more flexible when you encounter
problems,
since you run each program for itself. Each program requires a little
input file
where you specify thresholds according to your needs. The required
wavefunction file can be created by e.g. G9x with output=wfn.

Be prepared to do a little file editing before the compilation (e.g.
removing
an e-mail header from one file). There also was a construct that xlf
interpreted as a jump into a loop at one place.

Stefan
______________________________________________________________________
Dr. Stefan Fau                    |      [email-masked]
Quantum Theory Project     |     (352) 392-6714
University of Florida
Gainesville, FL 32611-8435