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psi-rking / optking

optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
20 stars 14 forks source link

internal fragments need to store/pass through charge and multiplicity #55

Closed psi-rking closed 3 years ago

psi-rking commented 4 years ago

at least when provided, for qcschema to be happy.