CCSD convergence
- nagypeter
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                7 years 2 weeks ago                #643
        by nagypeter
    
    
            
            
            
            
            
                                
    
                                                
    
        Replied by nagypeter on topic CCSD convergence            
    
        Hi!
For this case the simplest way is probably to run a HF calculation with symm=off in a small AO basis set and to use the resulting SCFDENSITY file as a better initial guess for the HF in the final AO basis, performed with symm=on. This can be done with the scfiguess=restart option.
As long as the system size does not get much larger you can ignore the symmetry to avoid such complications.
Bests,
Peter
    For this case the simplest way is probably to run a HF calculation with symm=off in a small AO basis set and to use the resulting SCFDENSITY file as a better initial guess for the HF in the final AO basis, performed with symm=on. This can be done with the scfiguess=restart option.
As long as the system size does not get much larger you can ignore the symmetry to avoid such complications.
Bests,
Peter
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- negoty
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                7 years 2 weeks ago                #644
        by negoty
    
    
            
            
            
            
            
                                
    
                                                
    
        Replied by negoty on topic CCSD convergence            
    
        Hi,
seems sensible to me. I'll have a go and see how it goes.
Thank you for your help!
    seems sensible to me. I'll have a go and see how it goes.
Thank you for your help!
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