[CP2K:4380] Inconsistency in EMSL basis sets (missing basis function in oxygen 6-31++G** basis set)

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Apr 19 10:49:14 CEST 2013


Dear Frank

thank you very much for pointing out this problem. All basis
sets in EMSL_BASIS_SETS of the 6-31++G** type are missing the 
difuse set, meaning they are identical to 6-31G**. 
I think the 6-311++G** sets are correct. We will have to
correct this.

best regards

Juerg 

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Frank Uhlig 
Sent by: cp... at googlegroups.com
Date: 04/19/2013 09:56AM
Subject: [CP2K:4380] Inconsistency in EMSL basis sets (missing basis function in oxygen 6-31++G** basis set)

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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