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Mishima-syk / psikit

psi4+RDKit
BSD 3-Clause "New" or "Revised" License
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Iodine issue #48

Open thegodone opened 10 months ago

thegodone commented 10 months ago

I have this error with a iodine molecule :

QcdbException BasisSetNotFound: BasisSet::construct: Unable to find a basis set for atom 1 for key BASIS among: Shell Entries: ['I'] Basis Sets: [('6-311G', '6-311G', None)] I have psi4 version 1.8.1 on a mac arm