Hi, I’m facing a problem in the IOH molecular energy calculation, I’m trying to use the augmented basis with each atom. For the iodine atom I downloaded the base called “aug-cc-pvtz-pp.0.gbs” from the basissetexchange.org website, I placed this basis format in “anaconda3/share/psi4/basis” file, and it did work for the iodine isolated atom with no problem. Now with th IOH molecule, I had to assign each atom with the correct base:
psi4.set_options({
“basis”: “”"
assign I aug-cc-pvtz-pp.0
assign O aug-cc-pVTZ
assign H aug-cc-pVTZ
“”"
})
I got the erreur message:
!----------------------------------------------------------------------------------!
! !
! BasisSet::construct: Unable to find a basis set for atom 1 for key BASIS among: !
! Shell Entries: [‘I’] !
! Basis Sets: [('\n ASSIGN I AUG-CC-PVTZ-PP.0\n ASSIGN O AUG-CC-PVTZ\n !
! ASSIGN H AUG-CC-PVTZ\n ', '\n ASSIGN I AUG-CC-PVTZ-PP.0\n ASSIGN O !
! AUG-CC-PVTZ\n ASSIGN H AUG-CC-PVTZ\n ', None)] !
! File Path: /home/mouamar/Desktop/Psi4/Extrap_augm/IOH, !
! /home/mouamar/Desktop/Psi4/Extrap_augm/IOH, !
! /home/mouamar/anaconda3/share/psi4/basis !
! Input Blocks: !
! !
!----------------------------------------------------------------------------------
How can I come over this problem?