Partial geometry optimization

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3 months 3 weeks ago #776 by dmsamosvat
Hello!
I have a geometry with graphene cluster.
How can I perform a partial geometry optimization, when some atoms and point charges are fixed?

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3 months 3 weeks ago #777 by kallay
Unfortunately, partial geometry optimization is currently not possible.

Best regards,
Mihaly Kallay

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3 months 3 days ago #789 by dmsamosvat
Dear Mihaly!
Is it easy to patch mrcc to do partial geometry optimization?
Can you do this?

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3 months 2 days ago #790 by kallay
No, it is not. But we are working on that. It will be available next year.

Best regards,
Mihaly Kallay

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3 weeks 4 days ago #826 by dmsamosvat
Dear Mihaly!
When it will be available this feature?
It is very important to cluster calculations.

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3 weeks 3 days ago #827 by jcsontos
Dear dmsamosvat,

I'm the one who's working on this feature and there is a plan to have this implemented until end of this Month.
It's a plan and it's under execution, I'll let you know when it is done.

Best,
Jozsef

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