Subject: MOPAC: Comments found in output files.

From: [email-masked] (Jason Lye)
Date: Wed, 16 Aug 95 16:07:50 -0400

Dear Net-Surfers, 

Our group has recently started to use the CAChe Scientific implementation 
of MOPAC 6.0 to undertake some modeling work on dyestuffs.  We have a few
queries concerning comments found in the output files of MOPAC after geometry 
optimizations, which we have not been able to answer by looking in the MOPAC
manual.

1st Comment:

`GRADIENT TEST NOT PASSED, BUT FURTHER WORK NOT JUSTIFIED'
`SCF FIELD WAS ACHEIVED'

What does `gradient test not passed' mean, and should we worry about it?
Why is `further work not justified'?

2nd Comment:

`HERBERTS TEST WAS SATISFIED IN BFGS'

What is Herbert's test?
What does BFGS stand for?

Finally, can anyone recomend a good book which covers molecular modeling with 
MOPAC, or other semi-empirical packages/methods.

Thank you all for your time and effort; I will sumarise responses to
the questions raised and post them to the list.

Yours Faithfully,

Jason

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Jason Lye,                       |  "Light travels very fast indeed.    
Dye Synthesis Research Group,    |   So fast, in fact, that it takes 
College Of Textiles,  Box 8301,  |   most civilizations many thousands of
North Carolina State University, |   years to work out that it travels 
Raleigh, N.C. 27695 - 8301       |   at all."
				 |		Douglas Adams.
[email-masked]		 |
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