Constraint_Opt/DIIS in OPENMX 3.1

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Constraint_Opt/DIIS in OPENMX 3.1
Date: 2006/11/22 21:32 Name: Thomas Gallauner <tgall@theochem.tuwien.ac.at> Dear Mr. Ozaki! When running an Constraint_Opt or Constraint_DIIS with OPENMX 3.1 the position of the atoms (also the ones which are not fixed) does not change! (The same input file als for OPENMX 3.0 was used; so this should be Ok!) Sincerely, Thomas Gallauner

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Re: Constraint_Opt/DIIS in OPENMX 3.1 ( No.1 )

Date: 2006/11/29 13:20
Name: T.Ozaki

Hi,

As I wrote in the 'What's new', the specification for the constraint
scheme was changed in OpenMX3.1.

According to that, could you try it again ?

Regards,

TO

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