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Basis pruning in rovibrational configuration interaction (RVCI) calculations

Oenen, Kemal et al.
arXiv (All) · Papers
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chemical-physics
The variational calculation of rovibrational spectra without model Hamiltonians remains challenging, with the size and composition of the vibrational basis constituting a major bottleneck. Preceding vibrational configuration interaction (VCI) calculations reduce this basis, but leave the question of
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