[CP2K-user] Bug in EMSL_BASIS_SETS?

[Frederick Stein]

You are right. I have started a PR to include your changes.

Linfeng Gan schrieb am Freitag, 29. Januar 2021 um 09:35:01 UTC+1:

> Hi, ALL
>
> Recently, I found some issues in the basis set file EMSL_BASIS_SETS. I do 
> not know whether they are the non-standardized basis set format or some 
> bugs. CP2K can read this basis set appropriately, so I think I raise my 
> concern in the forum would be much batter. 
>
>  
>
> In line 5868, I think the Br pc-0 basis set misses’ number of exponent sets
>
> # Br (8s,7p,4d) -> [5s,4p,1d]
>
> Br pc-0
>
>   1  0  0  7  4 
>
>  
>
> # Br (8s,7p,4d) -> [5s,4p,1d]
>
> Br pc-0
>
>   5 
>
>   1  0  0  7  4
>
>  
>
>     
>
>  
>
> In line 6582, I think the “Kr pc-1” should be the first line of Kr pc-1 
> basis set.
>
> # KRYPTON
>
>   6
>
>   1  0  0  11  4
>
>       0.14705D+06            0.15678D-02           -0.28639D-03            
> 0.93542D-04            0.44796D-04      
>
>     
>
> # KRYPTON
>
> Kr pc-1
>
>   6
>
>   1  0  0  11  4
>
>       0.14705D+06            0.15678D-02           -0.28639D-03            
> 0.93542D-04            0.44796D-04      
>
>     
>
>
> In line 35068, I think the number of exponent sets of “Zn 
> Ahlrichs-def2-TZVP” is wrong, which should be 16
>
> # ZINC
>
> Zn  Ahlrichs-def2-TZVP
>
>   15
>
>   1  0  0  8  1
>
>  405924.31028 0.22442017483E-03
>
>  60846.955735 0.17402086626E-02
>
>  
>
> # ZINC
>
> Zn  Ahlrichs-def2-TZVP
>
>   16
>
>   1  0  0  8  1
>
>  405924.31028 0.22442017483E-03
>
>  60846.955735 0.17402086626E-02
>
>
>
> best,
>
> Linfeng
>
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