Subject: MOPAC error Line min failed twice in a row

From: <[email-masked]>
Date: Mon, 17 Feb 1997 10:50:53 -0600 (CST)

Please comment as to the significance of the following message in MOPAC:

The line minimization failed twice in a row.  Take care!

Since SCF was achieved is this a significant concern.
If yes, what should I exam in the output file.

thanks for comments,
Rudy Gostowski

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From: A J Turner <[email-masked]>
Date: Mon, 17 Feb 1997 21:31:59 +0000 (GMT)

Hi!

All this means is that your updated hessian is just plain wrong with
respect to the curvature of your system.

Try starting again where you left off - or better still - try the ef
optimiser, it is rather more stable.

Best wishes

Alex

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|Alexander J Turner         [email-masked]                  |
|Post Graduate              |http://www.bath.ac.uk/~chpajt/home.html|
|School of Chemistry        |+144 1225 8262826 ext 5137             |
|University of Bath         |                                       |
|Bath, Avon, U.K.           |Field: QM/MM modeling                  |
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