[CPMD-list] Classic geometry optimization possible?

[Juerg Hutter]

Hi

> Is it possible to perform classical geometry optimization with CPMD?
> (I am aware about the classical annealing option)

You can do a "classical" geometry optimisation using the keywords

OPTIMIZE GEOMETRY

best combined with "LBFGS"

or are you refering to a geometry optimization using classical
forcefields? That is not possible with ths standard version
of CPMD.

regards

Juerg Hutter


>
> Best regards,
> Henning Heiberg-Andersen
>
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