[molpro-user] Basis blocks - Molpro

[Dorra Khiri]

Dear molpro users, 

I want to perform a UCCSD(T)/ CBS calculation for IO. 
I would appreciate if you could help me in correctly defining the basis set for Iodine atom. 
I use the folowing basis set : 

basis={default,aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP 

ECP, i, 28, 4 ; 
1; ! g-ul potential 
2,1.00000000,0.00000000; 
3; ! s-ul potential 
2,40.03337600,49.98964900; 
2,17.30057600,281.00655600; 
2,8.85172000,61.41673900; 
4; ! p-ul potential 
2,15.72014100,67.41623900; 
2,15.20822200,134.80769600; 
2,8.29418600,14.56654800; 
2,7.75394900,28.96842200; 
4; ! d-ul potential 
2,13.81775100,35.53875600; 
2,13.58780500,53.33975900; 
2,6.94763000,9.71646600; 
2,6.96009900,14.97750000; 
4; ! f-ul potential 
2,18.52295000,-20.17661800; 
2,18.25103500,-26.08807700; 
2,7.55790100,-0.22043400; 
2,7.59740400,-0.22164600; 

set,df 
default,aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP 
spdf,I,aug-cc-pwCVDZ-PP;c; 

set,df1 
default,aug-cc-pwCVTZ,I=aug-cc-pwCVTZ-PP 
spdfg,I,aug-cc-pwCVTZ-PP;c; 

set,df2 
default,aug-cc-pwCVQZ,I=aug-cc-pwCVQZ-PP 
spdfgh,I,aug-cc-pwCVQZ-PP;c; 

} 

But starting Extrapolating UCCSD(T) calculation I got the following error : 

Extrapolating UCCSD(T) energy with basissets DF DF1 DF2 

Running default procedure: HF-SCF000 UCCSD(T) 

*** Long output written to logfile /home/khiri/Molpro/IO/testbase/io-testbase.log *** 

Evaluating energy using basis set DF 
Cannot find default basis DF for atom I 

Please specify a default basis or define basis sets for all atoms! 



Can you please advise how to solve this problem? 

Thank you. 

Sincerely. 

Dorra. 







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