While a variety of compounds containing planar tetracoordinated carbon (ptC), the so-called anti-van’t Hoff/Le Bel carbon, are known experimentally, stable systems containing planar tetracoordinated s
Linearized Coupled Cluster Doubles (LinCCD) often provides near-singular energies in small-gap systems that exhibit static correlation. This has been attributed to the lack of quadratic T̂22 terms tha
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
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
