PC GAMESS-related discussion club

Re: error in PES run

Peter Grotticelli
pgrott22@optonline.net

On Thu Jul 24 '08, Allan Abraham wrote
--------------------------------------
>Greetings to all!
>I am trying to view the graph of the potential energy surface of a certain structure. (Attached is the input file. ) I thought, it would work, but I encountered an error stating:
> � � � � �MAXIMUM GRADIENT = 31.3827498 � �RMS GRADIENT = 5.0271094
>0OPTIMIZATION ABORTED.
> � �-- GRADIENT OUT OF RANGE
> � �-- MAXIMUM ALLOWED FORCE (FMAXT) = � 10.000..

>How would I solve this?

>Thanks

>Best regards,
>Allan

Your coordinate input is in the wrong format. See the correct format under the manuals tab at http://classic.chem.msu.su/gran/gamess/index.html . I suppose you used the output from another program. You have three choices. You can manually convert; you can use a converter like OpenBabel which is found at sourceforge.net - hold shift or control, and keep the button down as long as possible, to convert multiple molecules at once; or you can write a program yourself. You need to write a program yourself to quickly convert a database with many folders in it, but if you're just working with one folder, you can simply write a program that puts the tandem output of OpenBabel into individual .inp files.

Regards to you as well,
Peter

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