@loriab
I have put exactly as you have suggested; The name of the basis set file is exactly aug-cc-pVTZ-pp-I.gbs
Another error came. Which is as follows.
psi4.driver.qcdb.exceptions.BasisSetNotFound: BasisSet::construct: Unable to find a basis set for atom 1 for key BASIS among:
Shell Entries: ['I']
Basis Sets: [('aug-cc-pVTZ-pp-I', 'aug-cc-pVTZ-pp-I', None)]
File Path: /home/prasanta/Research/9_complex, /home/prasanta/Research/9_complex, /home/prasanta/psi4conda/share/psi4/basis
Input Blocks:
Printing out the relevant lines from the Psithon --> Python processed input file:
return basstrings
qcdb.libmintsbasisset.basishorde['MYBASIS'] = basisspec_psi4_yo__mybasis
core.set_global_option("BASIS", "mybasis")
core.set_global_option("REFERENCE", "uhf")
core.set_global_option("FREEZE_CORE", "true")
--> optimize('mp2')
I am using this kind of input file, and the job is running; till now.
Where the
[aug-cc-pVTZ-pp-I]
spherical
****
rest of basis set data copied from the .gbs file```
is used instead of locating a basis set manually.
Thanks.