Inconsistency in EMSL basis sets (missing basis function in oxygen 6-31++G** basis set)

Frank Uhlig uhlig... at gmail.com
Fri Apr 19 09:56:09 CEST 2013


Dear CP2K'lers,

I was performing a  test calculation on a water dimer with 
CP2K/B3LYP/6-31++G** setup and observed a 40% relative error in the 
interaction energy compared to different "traditional" quantum chemistry 
package. After a long and tedious search for the inconsistency in my setup, 
I found that there is a basis function function missing in the CP2K 
provided basis set file (SP, exponent 0.0845000) compared to the one 
directly provided on the EMSL web page (see below). After including latter 
in the CP2K basis set definition, the relative error in the interaction 
energy for the water dimer is smaller than 1%, which is of course more than 
acceptable.

Is there any specific reason for this inconsistency? I have not checked all 
the basis sets, but also for the fluorine 6-31++G** basis set one basis 
function is missing compared to EMSL. 

Cheers,

Frank

from EMSL_BASIS_SETS:

O  6-31++Gxx 6-31++G**
  4
  1  0  0  6  1
       5484.67170000          0.00183110
        825.23495000          0.01395010
        188.04696000          0.06844510
         52.96450000          0.23271430
         16.89757000          0.47019300
          5.79963530          0.35852090
  1  0  1  3  1  1
         15.53961600         -0.11077750          0.07087430
          3.59993360         -0.14802630          0.33975280
          1.01376180          1.13076700          0.72715860
  1  0  1  1  1  1
          0.27000580          1.00000000          1.00000000
  1  2  2  1  1
          0.80000000          1.00000000

directly from EMSL basis set exchange (NWChem format):

BASIS "ao basis" PRINT
#BASIS SET: (11s,5p,1d) -> [4s,3p,1d]
O    S
   5484.6717000              0.0018311        
    825.2349500              0.0139501        
    188.0469600              0.0684451        
     52.9645000              0.2327143        
     16.8975700              0.4701930        
      5.7996353              0.3585209        
O    SP
     15.5396160             -0.1107775              0.0708743        
      3.5999336             -0.1480263              0.3397528        
      1.0137618              1.1307670              0.7271586        
O    SP
      0.2700058              1.0000000              1.0000000        
O    SP
      0.0845000              1.0000000              1.0000000        
O    D
      0.8000000              1.0000000        
END




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