STO-3G basis set gives error for Projection based WF-in-HF embedding theory

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Kalpak Ghosh

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May 16, 2023, 2:58:52 AM5/16/23
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Hi MOLPRO community. 

I would like to reproduce the CCSD-in-PBE calculations given in this article https://doi.org/10.1021/acs.jpclett.3c00330. The authors have used sto-3g basis set for their calculations.

When I try to do CCSD-in-PBE calculations using the sto-3g basis set, the calculation runs till the embedding calculation part. Upon reaching the embedding calculation, the error shown is : 

 Cannot find default basis STO-3G for atom C

 Default basis sets for atom=C  key= context=JFIT
 Number of basis sets found:    0

 Type=FIT
 Context=JFIT

 Please specify a default basis or define basis sets for all atoms!
 ? Error
 ? Cannot find STO-3G-JFIT-FIT in basis catalogue
 ? The problem occurs in binput

 GLOBAL ERROR fehler on processor   0

I would be grateful for your assistance in solving this issue
Please find attached the input and output files for your reference

Sincerely
Kalpak
butanecn.inp
butanecn.out
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