[molpro-user] Basis blocks - Molpro

[Peterson, Kirk]

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<mailto: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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