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Showing 1 to 1 of 1 for “"OSLHF"”.
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Excited states and transition metal compounds with quantum Monte Carlo
… in terms of configuration state functions from OSLHF orbitals which are particularly well-suited for the construction of QMC guide and trial functions for Rydberg states. The OSLHF excitation energies are improved with VMC and FN-DMC, respectively. However, fixed-node DMC does not describe the …