most citedNECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods

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physics.chem-ph2021

Spin-pure Stochastic-CASSCF via GUGA-FCIQMC applied to Iron Sulfur Clusters

Werner Dobrautz, Oskar Weser, Nikolay Bogdanov +2

In this work we demonstrate how to compute the one- and two-body reduced density matrices within the spin-adapted full configuration interaction quantum Monte Carlo (FCIQMC) method…