No subject

[arun12 at barc.gov.in]

I am also facing problem in B3LYP geometry optimization of some actinide 
> compounds whereas no problem was observed in HF calculation, like
> 
> Density functional group B3LYP=B88+DIRAC+LYP+VWN5
>  Functional: B88(Automatically generated 
B88)                                  
> Gradient terms: 1
>  Functional: DIRAC(Automatically generated 
DIRAC)                              
> Gradient terms: 0
>  Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy 
(1988))   
> Gradient terms: 1
>  Functional: VWN5(Automatically generated 
VWN5)                                
> Gradient terms: 0
>  Use grid at  1800.2
> 
> 
>  Exact exchange will be calculated, factor:  0.2000
> 
>  Functional: B88                       Factor:  0.7200
>  Functional: DIRAC                     Factor:  0.0800
>  Functional: LYP                       Factor:  0.8100
>  Functional: VWN5                      Factor:  0.1900
> 
>  Nuclear charge too large in Bragg!
> 
>  GA ERROR fehler on processor   0
> 0:0:fehler on processor   0:: 4893724
> p0_4194:  p4_error: : 4893724
> 
> A Bhattacharyya
> Radiochemistry Division
> Bhabha Atomic Research Centre
> Mumbai
> India


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