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Partial geometry optimization
- dmsamosvat
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                5 years 10 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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- kallay
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- Mihaly Kallay
            
        
                5 years 10 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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- dmsamosvat
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                5 years 10 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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- kallay
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- Mihaly Kallay
            
        
                5 years 10 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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- dmsamosvat
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                5 years 7 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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- jcsontos
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                5 years 7 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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