QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yasheng on April 22, 2016, 15:10

Title: Geometry optimization in Extended-Huckel method.
Post by: yasheng 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

Title: Re: Geometry optimization in Extended-Huckel method.
Post by: Anders Blom 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.