[CP2K-user] Bug in EMSL_BASIS_SETS?

[Linfeng Gan]

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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