Subject: Questions regarding MOPAC

From: Rajesh Kumar Grover <[email-masked]>
Date: Sat, 4 Oct 1997 07:59:55 +0530 (IST)

Hi!,
We wish to thank the readers of CCL for the useful suggestions
and advice for my query regarding MOPAC calculation on FADH2. 
We have the following doubts regarding which help and suggestions 
would be greatly appreciated.

1. How are we to react to messages like
"     THE LINE MINIMIZATION FAILED TWICE IN A ROW.   TAKE CARE!
     SCF FIELD WAS ACHIEVED  "
and
"    GRADIENT TEST NOT PASSED, BUT FURTHER WORK NOT JUSTIFIED
     SCF FIELD WAS ACHIEVED  "

2. A veriety of Z-matrix (on the basis of reference
atoms used for the definition of bond, angles and dihedrals) 
could be written for the same molecule. Is there a 
prefered/right way for writing Z-matrices?                              

3. Are there any informative reference books/articles on 
applications of MOPAC? We are aware of Tim Clark's Handbook
and J.P.P. Stewart's MOPAC manual. In specific, are there
any articles dealing with charge transfer studies using
MOPAC?

Thank you for the time,
Regards,
Surjit / Bhawana.

____________________________
Surjit B.Dixit
PhD Candidate                        Telephone:+91 11 666979 Extn.:7602
Chemistry Department,                Facsimile:+91 11 6862037
Indian Institute of Technology,      Email : [email-masked]
Hauz Khas,                                   [email-masked]
New Delhi 110016,
India.