OSV-MP2 analytical gradients with explicit OSV relaxation are derived, implemented, validated against numerical and RI-MP2 references, and applied in BOMD simulations.
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A complete OSV-MP2 analytical gradient theory for molecular structure and dynamics simulations
OSV-MP2 analytical gradients with explicit OSV relaxation are derived, implemented, validated against numerical and RI-MP2 references, and applied in BOMD simulations.