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Author Topic: Geometry optimization in Extended-Huckel method.  (Read 2245 times)

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Offline yasheng

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Geometry optimization in Extended-Huckel method.
« on: April 22, 2016, 15:10 »
Hi,

When I tried to do geometry optimization with Extented-Huckel method for copper, the word 'OptimizeGeometry' on the script generator appeared as 'OptimizeGeometry'. Does this mean that we cannot do geometry optimize with Extended-Huckel method in ATK?

Regards,
Yasheng
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Offline Anders Blom

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Re: Geometry optimization in Extended-Huckel method.
« Reply #1 on: April 23, 2016, 06:45 »
Yes, that's not possible because the model doesn't contain a repulsive pair potential, so the forces cannot be computed correctly.
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