This is the official QH9 datasets from paper 'QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules'. QH9 is a new Quantum Hamiltonian dataset providing precise Hamiltonian matrices for
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM), a new