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Relativistic Semistochastic Heat-Bath Configuration Interaction
1Department of Chemistry, University of Colorado Boulder, Boulder, Colorado80309, United States.
Abstract:
In this work we present the extension of semistochastic heat-bath configuration interaction (SHCI) to work with any two-component and four-component Hamiltonian. The vertical detachment energy (VDE) of AuH2- and zero-field splitting (ZFS) of NpO22+ is calculated by correlating more than 100 spinors in both cases. This work demonstrates the capability of SHCI to treat problems where both relativistic effect and electron correlation are important.
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