Hi MOLPRO community.
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