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Re: Problems with optimization in DLC with atoms having frozen Cartesian coordinates

Alex Granovsky
gran@classic.chem.msu.su


Dear Evgeniy,

See the FMAXT keyword in the $statpt group of the keyword list section of the latest manual

Kind regards,
Alex Granovsky



On Mon Jan 18 '16 5:09pm, GrEv wrote
------------------------------------
>Dear Alex,

>Thanks very much for your replies to my previous posts.

>This post is about another problem I encountered performing a geometry optimization in DLC coordinates with four atoms having frozen Cartesian coordinates (they were frozen using the IFREEZ keyword). The optimization brakes with the error:

>    -- GRADIENT OUT OF RANGE
>    -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000

>What would one usually do to overcome such a problem? The opt method used is GDIIS.

>Thanks!

>Best regards,
>Evgeniy


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