[CP2K-user] Where to get Quickstep format for 6-31+G** basis set?

Thalia Carstens thl.... at gmail.com
Fri Jan 18 10:22:09 CET 2019


Hi there

I'm new to CP2K, and I am struggling with the formatting of my basis set 
file. I want to use the 6-31+G** basis set on my system, and I have visited 
the Basis Set Exchange to get the parameters for my atoms but the site 
cannot provide me with the correct formatting and as such my calculations 
are failing.

I have read online that it is "easy" to convert the files to Quickstep 
format once they are in Gaussian format but I don't know where/how. Is 
there maybe a site where I can find the parameters for H/C/N for this basis 
set in the correct format?

Advice would be helpful :) 
Thanks!!
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H 6-31+G(d,p)
H    S
     18.7311370              0.03349460       
      2.8253937              0.23472695       
      0.6401217              0.81375733       
H    S
      0.1612778              1.0000000        
H    P
      1.1000000              1.0000000        

C 6-31+G(d,p)
C    S
   3047.5249000              0.0018347        
    457.3695100              0.0140373        
    103.9486900              0.0688426        
     29.2101550              0.2321844        
      9.2866630              0.4679413        
      3.1639270              0.3623120        
C    SP
      7.8682724             -0.1193324              0.0689991        
      1.8812885             -0.1608542              0.3164240        
      0.5442493              1.1434564              0.7443083        
C    SP
      0.1687144              1.0000000              1.0000000        
C    SP
      0.0438000              1.0000000              1.0000000        
C    D
      0.8000000              1.0000000        

N 6-31+G(d,p)
N    S
   4173.5110000              0.0018348        
    627.4579000              0.0139950        
    142.9021000              0.0685870        
     40.2343300              0.2322410        
     12.8202100              0.4690700        
      4.3904370              0.3604550        
N    SP
     11.6263580             -0.1149610              0.0675800        
      2.7162800             -0.1691180              0.3239070        
      0.7722180              1.1458520              0.7408950        
N    SP
      0.2120313              1.0000000              1.0000000        
N    SP
      0.0639000              1.0000000              1.0000000        
N    D
      0.8000000              1.0000000        


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