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most citedTailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene

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physics.comp-ph2019

Excited states with selected CI-QMC: chemically accurate excitation energies and geometries

Monika Dash, Jonas Feldt, Saverio Moroni +2

We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, for…