[molpro-user] Basis blocks - Molpro

[Dorra.Khiri at u-pem.fr]

Thank you so much. 

I'm using Molpro 2015 and this is my input : 



***,IO test of basis blocks 

memory,400,M; 

gprint,basis,orbitals 

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

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; 

} 

geometry={ 

I 

O , I , rIO 

} 

rIO=1.8999 Ang 

{hf; wf,33,2,1} 

{uccsd(t);core,0,0,0,0;wf,33,2,1 } 

{extrapolate,basis=df:df1:df2,method=ex2} 

---; 


Thank you. 

Best regards. 
Dorra. 

De: "Peterson, Kirk" <kipeters at wsu.edu> 
À: "Dorra Khiri" <Dorra.Khiri at u-pem.fr> 
Cc: "molpro-user" <molpro-user at molpro.net> 
Envoyé: Lundi 17 Octobre 2016 17:29:11 
Objet: Re: [molpro-user] Basis blocks - Molpro 

Dear Khiri, 

it’s difficult to see exactly how to fix this without seeing all of your input, i.e., to see how you are 
using your defined basis sets. One minor thing is when you use I=aug-cc-pwCVDZ-PP in the first 
part, you don’t need to explicitly put in the ECP data since this will be extracted automatically. In your 
various df blocks, I’m confused why you have two entries for I in each case. Depending on their usage 
you probably need a context here too (e.g., JKFIT, MP2FIT, etc.). Last, what version of 
Molpro are you using? 

best regards, 

-Kirk 




On Oct 14, 2016, at 3:09 AM, Dorra Khiri < Dorra.Khiri at u-pem.fr > wrote: 
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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