Partial geometry optimization
- dmsamosvat
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3 years 5 months ago #776
by dmsamosvat
Partial geometry optimization was created 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?
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 years 5 months ago #777
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Partial geometry optimization
Unfortunately, partial geometry optimization is currently not possible.
Best regards,
Mihaly Kallay
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3 years 5 months ago #789
by dmsamosvat
Replied by dmsamosvat on topic Partial geometry optimization
Dear Mihaly!
Is it easy to patch mrcc to do partial geometry optimization?
Can you do this?
Is it easy to patch mrcc to do partial geometry optimization?
Can you do this?
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3 years 5 months ago #790
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Partial geometry optimization
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 years 2 months ago #826
by dmsamosvat
Replied by dmsamosvat on topic Partial geometry optimization
Dear Mihaly!
When it will be available this feature?
It is very important to cluster calculations.
When it will be available this feature?
It is very important to cluster calculations.
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3 years 2 months ago #827
by jcsontos
Replied by jcsontos on topic Partial geometry optimization
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
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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